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 1xiw_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGPE LVKPGASMKI ScKASGYSFT GYTMNWVKQS HGKNLEWMGL DATA SEQUENCE INPYKGVSTY NQKFKDKATL TVDKSSSTAY MELLSLTSED SAVYYcARSG DATA SEQUENCE YYGDSDWYFD VWGQGTTLTV FS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.627 176.600 0.045 0.000 1.382 1 E CA 0.000 56.418 56.400 0.029 0.000 0.976 1 E CB 0.000 29.713 29.700 0.022 0.000 0.812 2 V N 2.455 122.393 119.914 0.041 0.000 2.470 2 V HA 0.279 4.399 4.120 -0.001 0.000 0.276 2 V C -0.148 175.977 176.094 0.051 0.000 1.040 2 V CA 0.438 62.773 62.300 0.058 0.000 1.008 2 V CB 0.663 32.465 31.823 -0.034 0.000 0.990 2 V HN 0.499 nan 8.190 nan 0.000 0.477 3 Q N 4.274 124.133 119.800 0.099 0.000 2.435 3 Q HA 0.645 4.984 4.340 -0.001 0.000 0.282 3 Q C -1.593 174.467 176.000 0.101 0.000 1.020 3 Q CA -0.812 55.036 55.803 0.075 0.000 0.820 3 Q CB 3.062 31.832 28.738 0.053 0.000 1.436 3 Q HN 0.581 nan 8.270 nan 0.000 0.395 4 L N 2.071 123.335 121.223 0.068 0.000 2.349 4 L HA 0.473 4.813 4.340 -0.001 0.000 0.278 4 L C -0.905 175.985 176.870 0.032 0.000 0.996 4 L CA -0.747 54.120 54.840 0.046 0.000 0.825 4 L CB 1.844 43.907 42.059 0.007 0.000 1.243 4 L HN 0.519 nan 8.230 nan 0.000 0.412 5 Q N 3.458 123.265 119.800 0.011 0.000 2.368 5 Q HA 0.343 4.683 4.340 -0.001 0.000 0.263 5 Q C -1.085 174.918 176.000 0.005 0.000 1.009 5 Q CA -0.295 55.515 55.803 0.012 0.000 0.818 5 Q CB 1.411 30.150 28.738 0.002 0.000 1.239 5 Q HN 0.488 nan 8.270 nan 0.000 0.464 6 Q N 1.350 121.165 119.800 0.026 0.000 2.221 6 Q HA 0.489 4.829 4.340 -0.001 0.000 0.242 6 Q C -0.157 175.867 176.000 0.040 0.000 0.940 6 Q CA -0.678 55.150 55.803 0.043 0.000 0.896 6 Q CB 1.343 30.122 28.738 0.068 0.000 1.226 6 Q HN 0.848 nan 8.270 nan 0.000 0.463 7 S N 0.041 115.772 115.700 0.052 0.000 2.596 7 S HA 0.339 4.809 4.470 -0.001 0.000 0.260 7 S C 0.568 175.193 174.600 0.042 0.000 1.336 7 S CA -0.536 57.690 58.200 0.043 0.000 0.993 7 S CB 0.482 63.713 63.200 0.052 0.000 0.923 7 S HN 0.711 nan 8.310 nan 0.000 0.567 8 G N 0.596 109.417 108.800 0.034 0.000 2.653 8 G HA2 0.473 4.433 3.960 -0.001 0.000 0.265 8 G HA3 0.473 4.433 3.960 -0.001 0.000 0.265 8 G C -2.421 172.500 174.900 0.034 0.000 1.237 8 G CA -1.463 43.656 45.100 0.031 0.000 0.946 8 G HN 0.685 nan 8.290 nan 0.000 0.522 9 P HA 0.183 nan 4.420 nan 0.000 0.269 9 P C -0.768 176.560 177.300 0.046 0.000 1.209 9 P CA 0.246 63.369 63.100 0.038 0.000 0.776 9 P CB 1.141 32.859 31.700 0.030 0.000 0.876 10 E N 1.719 121.954 120.200 0.057 0.000 2.293 10 E HA 0.493 4.843 4.350 -0.001 0.000 0.270 10 E C -0.633 176.023 176.600 0.093 0.000 0.879 10 E CA -0.751 55.686 56.400 0.061 0.000 0.756 10 E CB 2.092 31.817 29.700 0.043 0.000 1.208 10 E HN 0.403 nan 8.360 nan 0.000 0.428 11 L N 2.009 123.296 121.223 0.107 0.000 2.356 11 L HA 0.659 4.998 4.340 -0.001 0.000 0.277 11 L C -0.214 176.710 176.870 0.090 0.000 0.996 11 L CA -1.134 53.818 54.840 0.187 0.000 0.822 11 L CB 1.680 43.898 42.059 0.266 0.000 1.256 11 L HN 0.302 nan 8.230 nan 0.000 0.413 12 V N -0.076 119.877 119.914 0.065 0.000 3.147 12 V HA 0.585 4.704 4.120 -0.001 0.000 0.306 12 V C -0.762 175.269 176.094 -0.105 0.000 1.209 12 V CA -1.132 61.148 62.300 -0.032 0.000 1.023 12 V CB 2.076 33.895 31.823 -0.008 0.000 1.059 12 V HN 0.654 nan 8.190 nan 0.000 0.435 13 K N 1.615 121.931 120.400 -0.140 0.000 2.090 13 K HA 0.582 4.902 4.320 -0.001 0.000 0.250 13 K C -2.686 173.870 176.600 -0.073 0.000 1.004 13 K CA -1.738 54.452 56.287 -0.161 0.000 0.919 13 K CB 0.869 33.272 32.500 -0.162 0.000 1.045 13 K HN 0.511 nan 8.250 nan 0.000 0.471 14 P HA -0.024 nan 4.420 nan 0.000 0.268 14 P C 0.468 177.752 177.300 -0.027 0.000 1.205 14 P CA 0.746 63.835 63.100 -0.018 0.000 0.771 14 P CB 0.591 32.288 31.700 -0.005 0.000 0.858 15 G N 0.870 109.658 108.800 -0.020 0.000 2.217 15 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.246 15 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.246 15 G C 0.517 175.397 174.900 -0.032 0.000 0.990 15 G CA 0.115 45.200 45.100 -0.025 0.000 0.627 15 G HN 0.843 nan 8.290 nan 0.000 0.522 16 A N -0.275 122.524 122.820 -0.036 0.000 2.249 16 A HA 0.864 5.183 4.320 -0.001 0.000 0.281 16 A C 0.648 178.206 177.584 -0.042 0.000 1.127 16 A CA 0.965 52.978 52.037 -0.041 0.000 0.833 16 A CB 0.782 19.756 19.000 -0.044 0.000 1.140 16 A HN 1.091 nan 8.150 nan 0.000 0.502 17 S N -1.244 114.426 115.700 -0.049 0.000 2.634 17 S HA 0.772 5.242 4.470 -0.001 0.000 0.296 17 S C -0.835 173.726 174.600 -0.065 0.000 1.104 17 S CA -0.390 57.772 58.200 -0.062 0.000 0.920 17 S CB 1.488 64.648 63.200 -0.066 0.000 1.111 17 S HN 0.800 nan 8.310 nan 0.000 0.493 18 M N 2.608 122.157 119.600 -0.086 0.000 2.325 18 M HA 0.412 4.892 4.480 -0.001 0.000 0.285 18 M C -1.898 174.333 176.300 -0.115 0.000 1.119 18 M CA -0.415 54.835 55.300 -0.083 0.000 0.959 18 M CB 1.729 34.286 32.600 -0.070 0.000 1.737 18 M HN 0.533 nan 8.290 nan 0.000 0.486 19 K N 6.304 126.653 120.400 -0.084 0.000 2.274 19 K HA 0.745 5.065 4.320 -0.001 0.000 0.262 19 K C -1.228 175.354 176.600 -0.029 0.000 0.961 19 K CA -0.617 55.622 56.287 -0.081 0.000 0.833 19 K CB 0.866 33.334 32.500 -0.054 0.000 1.102 19 K HN 0.880 nan 8.250 nan 0.000 0.436 20 I N 0.333 120.856 120.570 -0.078 0.000 2.750 20 I HA 0.558 4.728 4.170 -0.001 0.000 0.308 20 I C -0.388 175.773 176.117 0.073 0.000 1.016 20 I CA -0.746 60.548 61.300 -0.009 0.000 1.098 20 I CB 2.073 40.044 38.000 -0.048 0.000 1.279 20 I HN 0.640 nan 8.210 nan 0.000 0.454 21 S N 3.172 118.938 115.700 0.111 0.000 2.671 21 S HA 0.732 5.201 4.470 -0.001 0.000 0.299 21 S C -0.904 173.760 174.600 0.106 0.000 1.116 21 S CA -0.724 57.485 58.200 0.015 0.000 0.912 21 S CB 1.736 64.820 63.200 -0.194 0.000 1.130 21 S HN 1.016 nan 8.310 nan 0.000 0.501 22 c N 1.839 120.437 118.600 -0.004 0.000 2.620 22 c HA 0.752 5.321 4.570 -0.001 0.000 0.356 22 c C -1.038 172.988 174.090 -0.107 0.000 1.082 22 c CA -0.484 55.832 56.329 -0.022 0.000 1.293 22 c CB 0.266 42.725 42.510 -0.084 0.000 1.836 22 c HN 1.095 nan 8.230 nan 0.000 0.453 23 K N 4.583 124.921 120.400 -0.103 0.000 2.234 23 K HA 0.769 5.089 4.320 -0.001 0.000 0.277 23 K C -0.154 176.391 176.600 -0.092 0.000 1.038 23 K CA 0.032 56.234 56.287 -0.142 0.000 0.888 23 K CB 1.276 33.704 32.500 -0.121 0.000 1.091 23 K HN 0.892 nan 8.250 nan 0.000 0.467 24 A N 3.369 126.107 122.820 -0.137 0.000 2.301 24 A HA 0.635 4.955 4.320 -0.001 0.000 0.312 24 A C -0.730 176.757 177.584 -0.161 0.000 1.182 24 A CA -0.337 51.661 52.037 -0.065 0.000 0.826 24 A CB 0.408 19.386 19.000 -0.038 0.000 1.134 24 A HN 0.903 nan 8.150 nan 0.000 0.501 25 S N 0.418 116.085 115.700 -0.055 0.000 2.588 25 S HA 0.736 5.206 4.470 -0.001 0.000 0.275 25 S C 0.484 175.111 174.600 0.044 0.000 1.130 25 S CA 0.027 58.190 58.200 -0.061 0.000 0.855 25 S CB 1.280 64.461 63.200 -0.031 0.000 1.116 25 S HN 2.569 nan 8.310 nan 0.000 0.472 26 G N 0.066 108.880 108.800 0.022 0.000 2.179 26 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.260 26 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.260 26 G C -0.257 174.748 174.900 0.175 0.000 0.977 26 G CA 1.031 46.184 45.100 0.088 0.000 0.641 26 G HN 2.137 nan 8.290 nan 0.000 0.533 27 Y N -1.980 118.316 120.300 -0.006 0.000 2.677 27 Y HA 0.742 5.292 4.550 -0.001 0.000 0.334 27 Y C -0.222 175.724 175.900 0.078 0.000 1.196 27 Y CA -0.849 57.256 58.100 0.008 0.000 1.059 27 Y CB 0.697 39.088 38.460 -0.115 0.000 1.315 27 Y HN 0.546 nan 8.280 nan 0.000 0.455 28 S N 2.546 118.367 115.700 0.201 0.000 2.430 28 S HA 0.109 4.578 4.470 -0.001 0.000 0.282 28 S C 0.681 175.366 174.600 0.141 0.000 1.186 28 S CA -0.451 57.817 58.200 0.113 0.000 1.060 28 S CB -0.512 62.784 63.200 0.160 0.000 0.966 28 S HN 0.671 nan 8.310 nan 0.000 0.501 29 F N 5.028 124.822 119.950 -0.261 0.000 2.087 29 F HA -0.162 4.365 4.527 -0.001 0.000 0.299 29 F C 2.524 178.401 175.800 0.128 0.000 1.100 29 F CA 2.476 60.376 58.000 -0.167 0.000 1.226 29 F CB -0.889 38.015 39.000 -0.160 0.000 0.983 29 F HN 0.705 nan 8.300 nan 0.000 0.479 30 T N -2.733 111.896 114.554 0.125 0.000 3.160 30 T HA 0.158 4.508 4.350 -0.001 0.000 0.257 30 T C 1.796 176.471 174.700 -0.043 0.000 1.147 30 T CA 0.543 62.663 62.100 0.033 0.000 1.064 30 T CB -0.671 68.269 68.868 0.120 0.000 0.949 30 T HN 0.322 nan 8.240 nan 0.000 0.526 31 G N -0.468 108.358 108.800 0.043 0.000 3.189 31 G HA2 0.447 4.406 3.960 -0.001 0.000 0.225 31 G HA3 0.447 4.406 3.960 -0.001 0.000 0.225 31 G C -0.482 174.247 174.900 -0.284 0.000 1.159 31 G CA -0.423 44.570 45.100 -0.177 0.000 0.763 31 G HN 0.541 nan 8.290 nan 0.000 0.549 32 Y N -1.405 118.960 120.300 0.107 0.000 2.597 32 Y HA 0.456 5.006 4.550 -0.001 0.000 0.340 32 Y C 0.140 176.017 175.900 -0.039 0.000 1.097 32 Y CA -1.002 57.127 58.100 0.048 0.000 1.037 32 Y CB 1.434 39.892 38.460 -0.004 0.000 1.305 32 Y HN -0.149 nan 8.280 nan 0.000 0.463 33 T N 3.624 118.198 114.554 0.033 0.000 2.909 33 T HA 0.408 4.758 4.350 -0.001 0.000 0.289 33 T C -0.357 174.303 174.700 -0.067 0.000 1.005 33 T CA -0.477 61.570 62.100 -0.089 0.000 1.084 33 T CB 0.337 69.125 68.868 -0.133 0.000 0.975 33 T HN 0.248 nan 8.240 nan 0.000 0.509 34 M N 3.571 123.112 119.600 -0.098 0.000 2.364 34 M HA 0.434 4.913 4.480 -0.001 0.000 0.334 34 M C -0.159 176.056 176.300 -0.141 0.000 1.107 34 M CA -0.575 54.638 55.300 -0.145 0.000 0.988 34 M CB 1.523 34.050 32.600 -0.122 0.000 1.673 34 M HN 0.554 nan 8.290 nan 0.000 0.441 35 N N 1.463 119.990 118.700 -0.289 0.000 2.312 35 N HA 0.543 5.283 4.740 -0.001 0.000 0.296 35 N C -1.779 173.395 175.510 -0.560 0.000 1.193 35 N CA -0.372 52.543 53.050 -0.226 0.000 0.773 35 N CB 2.307 40.727 38.487 -0.112 0.000 1.435 35 N HN 0.534 nan 8.380 nan 0.000 0.484 36 W N 0.431 121.532 121.300 -0.331 0.000 2.785 36 W HA 0.570 5.230 4.660 -0.001 0.000 0.333 36 W C -0.663 175.648 176.519 -0.347 0.000 1.062 36 W CA -0.569 56.605 57.345 -0.284 0.000 1.233 36 W CB 1.491 30.811 29.460 -0.234 0.000 1.413 36 W HN -0.024 nan 8.180 nan 0.000 0.489 37 V N 3.115 123.044 119.914 0.026 0.000 2.656 37 V HA 0.440 4.559 4.120 -0.001 0.000 0.307 37 V C -0.425 175.754 176.094 0.143 0.000 1.051 37 V CA -1.530 60.782 62.300 0.020 0.000 0.893 37 V CB 1.818 33.657 31.823 0.025 0.000 0.999 37 V HN 0.425 nan 8.190 nan 0.000 0.426 38 K N 3.549 123.944 120.400 -0.008 0.000 2.182 38 K HA 0.593 4.913 4.320 -0.001 0.000 0.262 38 K C -0.806 175.755 176.600 -0.067 0.000 0.957 38 K CA -0.547 55.645 56.287 -0.159 0.000 0.842 38 K CB 1.605 33.958 32.500 -0.245 0.000 1.099 38 K HN 0.774 nan 8.250 nan 0.000 0.438 39 Q N 2.815 122.541 119.800 -0.123 0.000 2.320 39 Q HA 0.255 4.594 4.340 -0.001 0.000 0.268 39 Q C -1.523 174.390 176.000 -0.144 0.000 1.023 39 Q CA -0.621 55.167 55.803 -0.024 0.000 0.744 39 Q CB 1.524 30.347 28.738 0.142 0.000 1.246 39 Q HN 0.762 nan 8.270 nan 0.000 0.462 40 S N 2.606 118.204 115.700 -0.170 0.000 2.578 40 S HA 0.448 4.918 4.470 -0.001 0.000 0.301 40 S C -0.343 174.064 174.600 -0.322 0.000 1.091 40 S CA -0.606 57.381 58.200 -0.354 0.000 1.032 40 S CB 1.043 63.919 63.200 -0.540 0.000 1.064 40 S HN 0.864 nan 8.310 nan 0.000 0.508 41 H N 0.169 119.244 119.070 0.009 0.000 2.992 41 H HA -0.174 4.382 4.556 -0.001 0.000 0.266 41 H C 1.233 176.569 175.328 0.013 0.000 1.200 41 H CA 0.846 56.902 56.048 0.013 0.000 1.135 41 H CB -1.949 27.825 29.762 0.020 0.000 1.282 41 H HN 1.798 nan 8.280 nan 0.000 0.351 42 G N 0.269 109.107 108.800 0.063 0.000 2.225 42 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.267 42 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.267 42 G C 0.877 175.813 174.900 0.060 0.000 1.024 42 G CA 2.111 47.243 45.100 0.054 0.000 0.784 42 G HN 0.879 nan 8.290 nan 0.000 0.507 43 K N -2.175 118.267 120.400 0.070 0.000 3.056 43 K HA 0.074 4.393 4.320 -0.001 0.000 0.231 43 K C 0.394 177.035 176.600 0.068 0.000 2.020 43 K CA -0.160 56.166 56.287 0.065 0.000 1.343 43 K CB 0.009 32.555 32.500 0.077 0.000 2.325 43 K HN 0.138 nan 8.250 nan 0.000 0.513 44 N N 2.149 120.904 118.700 0.092 0.000 2.414 44 N HA 0.093 4.832 4.740 -0.001 0.000 0.268 44 N C -1.055 174.510 175.510 0.092 0.000 1.286 44 N CA -0.030 53.080 53.050 0.101 0.000 0.896 44 N CB 0.318 38.886 38.487 0.134 0.000 1.093 44 N HN 0.166 nan 8.380 nan 0.000 0.480 45 L N 2.488 123.778 121.223 0.113 0.000 2.309 45 L HA 0.395 4.734 4.340 -0.001 0.000 0.282 45 L C 0.094 177.072 176.870 0.180 0.000 1.036 45 L CA -0.436 54.487 54.840 0.138 0.000 0.806 45 L CB 1.190 43.338 42.059 0.149 0.000 1.220 45 L HN 0.472 nan 8.230 nan 0.000 0.429 46 E N 2.024 122.329 120.200 0.176 0.000 2.275 46 E HA 0.138 4.488 4.350 -0.001 0.000 0.270 46 E C -1.720 174.982 176.600 0.170 0.000 0.882 46 E CA -0.727 55.814 56.400 0.234 0.000 0.758 46 E CB 2.337 32.227 29.700 0.317 0.000 1.195 46 E HN 0.434 nan 8.360 nan 0.000 0.419 47 W N 5.277 126.629 121.300 0.087 0.000 2.345 47 W HA 0.186 4.846 4.660 -0.000 0.000 0.308 47 W C 0.225 176.753 176.519 0.015 0.000 1.273 47 W CA 0.010 57.362 57.345 0.012 0.000 1.243 47 W CB 0.561 30.079 29.460 0.097 0.000 1.260 47 W HN 0.684 nan 8.180 nan 0.000 0.509 48 M N 4.782 123.907 119.600 -0.792 0.000 2.466 48 M HA 0.311 4.790 4.480 -0.001 0.000 0.265 48 M C 1.048 176.772 176.300 -0.959 0.000 1.122 48 M CA 1.208 56.030 55.300 -0.797 0.000 1.157 48 M CB 0.035 32.208 32.600 -0.711 0.000 1.352 48 M HN 0.579 nan 8.290 nan 0.000 0.464 49 G N 0.592 108.420 108.800 -1.620 0.000 2.320 49 G HA2 0.444 4.404 3.960 -0.001 0.000 0.297 49 G HA3 0.444 4.404 3.960 -0.001 0.000 0.297 49 G C -2.316 172.253 174.900 -0.553 0.000 1.344 49 G CA -1.044 43.287 45.100 -1.282 0.000 0.851 49 G HN 0.199 nan 8.290 nan 0.000 0.567 50 L N -1.562 119.576 121.223 -0.142 0.000 2.359 50 L HA 0.992 5.332 4.340 -0.001 0.000 0.256 50 L C -0.771 176.062 176.870 -0.061 0.000 1.026 50 L CA -1.233 53.648 54.840 0.070 0.000 0.828 50 L CB 2.263 44.505 42.059 0.305 0.000 1.406 50 L HN 0.933 nan 8.230 nan 0.000 0.413 51 I N 1.423 121.980 120.570 -0.023 0.000 2.656 51 I HA 0.470 4.640 4.170 -0.001 0.000 0.292 51 I C -1.376 174.697 176.117 -0.073 0.000 1.144 51 I CA -0.446 60.826 61.300 -0.046 0.000 1.038 51 I CB 2.011 40.020 38.000 0.015 0.000 1.244 51 I HN 0.900 nan 8.210 nan 0.000 0.420 52 N N 8.440 127.085 118.700 -0.092 0.000 2.415 52 N HA 0.316 5.055 4.740 -0.001 0.000 0.246 52 N C -2.158 173.326 175.510 -0.043 0.000 1.078 52 N CA -2.139 50.834 53.050 -0.129 0.000 0.942 52 N CB 1.489 39.883 38.487 -0.155 0.000 1.140 52 N HN 0.338 nan 8.380 nan 0.000 0.501 53 P HA -0.114 nan 4.420 nan 0.000 0.218 53 P C 0.905 178.250 177.300 0.074 0.000 1.149 53 P CA 0.900 63.918 63.100 -0.135 0.000 0.817 53 P CB 0.006 31.283 31.700 -0.705 0.000 0.785 54 Y N 1.072 121.385 120.300 0.023 0.000 2.200 54 Y HA -0.099 4.451 4.550 -0.001 0.000 0.290 54 Y C 1.711 177.656 175.900 0.075 0.000 1.137 54 Y CA 1.556 59.702 58.100 0.077 0.000 1.163 54 Y CB -0.245 38.293 38.460 0.131 0.000 0.988 54 Y HN -0.218 nan 8.280 nan 0.000 0.518 55 K N -0.868 119.526 120.400 -0.009 0.000 2.354 55 K HA 0.278 4.597 4.320 -0.001 0.000 0.194 55 K C 1.334 177.909 176.600 -0.043 0.000 1.045 55 K CA 0.743 56.968 56.287 -0.103 0.000 1.026 55 K CB -0.107 32.375 32.500 -0.030 0.000 0.866 55 K HN 0.363 nan 8.250 nan 0.000 0.530 56 G N 1.824 110.624 108.800 0.001 0.000 2.198 56 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.260 56 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.260 56 G C -0.032 174.877 174.900 0.015 0.000 1.025 56 G CA 0.338 45.452 45.100 0.023 0.000 0.769 56 G HN 0.113 nan 8.290 nan 0.000 0.507 57 V N 0.685 120.597 119.914 -0.004 0.000 2.427 57 V HA 0.689 4.809 4.120 -0.001 0.000 0.286 57 V C 0.515 176.592 176.094 -0.028 0.000 1.034 57 V CA -0.176 62.122 62.300 -0.004 0.000 0.893 57 V CB 1.817 33.635 31.823 -0.008 0.000 0.982 57 V HN 0.367 nan 8.190 nan 0.000 0.452 58 S N 2.673 118.354 115.700 -0.031 0.000 2.578 58 S HA 0.731 5.200 4.470 -0.001 0.000 0.301 58 S C -0.259 174.249 174.600 -0.152 0.000 1.091 58 S CA -0.584 57.523 58.200 -0.154 0.000 1.032 58 S CB 1.947 64.976 63.200 -0.284 0.000 1.064 58 S HN 0.772 nan 8.310 nan 0.000 0.508 59 T N 2.502 116.913 114.554 -0.238 0.000 2.881 59 T HA 0.500 4.849 4.350 -0.001 0.000 0.291 59 T C -1.461 173.156 174.700 -0.137 0.000 0.990 59 T CA -0.317 61.758 62.100 -0.041 0.000 0.976 59 T CB 0.343 69.279 68.868 0.113 0.000 0.970 59 T HN 0.429 nan 8.240 nan 0.000 0.438 60 Y N 1.705 122.076 120.300 0.117 0.000 2.496 60 Y HA 0.500 5.050 4.550 -0.001 0.000 0.331 60 Y C 0.779 176.763 175.900 0.140 0.000 1.140 60 Y CA -1.206 56.909 58.100 0.024 0.000 1.166 60 Y CB 0.989 39.459 38.460 0.018 0.000 1.249 60 Y HN 0.452 nan 8.280 nan 0.000 0.479 61 N N 1.771 120.611 118.700 0.233 0.000 2.470 61 N HA -0.021 4.718 4.740 -0.001 0.000 0.268 61 N C 0.553 176.240 175.510 0.296 0.000 1.136 61 N CA -0.233 53.053 53.050 0.393 0.000 0.961 61 N CB 1.311 40.056 38.487 0.430 0.000 1.067 61 N HN 0.686 nan 8.380 nan 0.000 0.468 62 Q N 3.754 123.690 119.800 0.226 0.000 2.268 62 Q HA -0.228 4.111 4.340 -0.001 0.000 0.210 62 Q C 1.468 177.483 176.000 0.024 0.000 0.988 62 Q CA 1.780 57.652 55.803 0.115 0.000 0.883 62 Q CB -0.302 28.489 28.738 0.090 0.000 0.911 62 Q HN 0.709 nan 8.270 nan 0.000 0.430 63 K N -0.516 119.878 120.400 -0.010 0.000 2.211 63 K HA -0.051 4.268 4.320 -0.001 0.000 0.203 63 K C 0.321 176.611 176.600 -0.516 0.000 1.050 63 K CA 0.988 57.106 56.287 -0.281 0.000 0.945 63 K CB 0.041 32.300 32.500 -0.400 0.000 0.732 63 K HN 0.314 nan 8.250 nan 0.000 0.451 64 F N 0.483 120.447 119.950 0.024 0.000 2.706 64 F HA 0.190 4.717 4.527 -0.001 0.000 0.313 64 F C 1.392 177.135 175.800 -0.096 0.000 1.096 64 F CA -0.400 57.592 58.000 -0.013 0.000 1.219 64 F CB 0.506 39.510 39.000 0.006 0.000 1.051 64 F HN -0.049 nan 8.300 nan 0.000 0.568 65 K N -0.025 120.364 120.400 -0.018 0.000 2.103 65 K HA -0.166 4.154 4.320 -0.001 0.000 0.207 65 K C 0.693 177.112 176.600 -0.301 0.000 1.048 65 K CA 2.082 58.182 56.287 -0.312 0.000 0.930 65 K CB -0.319 32.059 32.500 -0.204 0.000 0.716 65 K HN 0.082 nan 8.250 nan 0.000 0.444 66 D N 1.007 121.312 120.400 -0.158 0.000 2.234 66 D HA -0.092 4.548 4.640 -0.001 0.000 0.205 66 D C 1.744 177.980 176.300 -0.107 0.000 0.962 66 D CA 1.044 54.966 54.000 -0.131 0.000 0.855 66 D CB 0.061 40.805 40.800 -0.092 0.000 0.951 66 D HN 0.211 nan 8.370 nan 0.000 0.500 67 K N 0.442 120.803 120.400 -0.064 0.000 2.314 67 K HA 0.200 4.520 4.320 -0.001 0.000 0.198 67 K C -0.053 176.518 176.600 -0.048 0.000 1.045 67 K CA 0.199 56.477 56.287 -0.015 0.000 0.988 67 K CB 0.441 33.004 32.500 0.104 0.000 0.783 67 K HN 0.026 nan 8.250 nan 0.000 0.484 68 A N -0.698 122.075 122.820 -0.078 0.000 2.454 68 A HA 0.674 4.993 4.320 -0.001 0.000 0.302 68 A C -1.173 176.350 177.584 -0.102 0.000 1.079 68 A CA -0.686 51.291 52.037 -0.100 0.000 0.731 68 A CB 1.731 20.692 19.000 -0.064 0.000 1.299 68 A HN 0.080 nan 8.150 nan 0.000 0.413 69 T N 2.432 116.942 114.554 -0.073 0.000 2.847 69 T HA 0.502 4.851 4.350 -0.001 0.000 0.291 69 T C -0.580 174.129 174.700 0.014 0.000 0.998 69 T CA -0.152 61.952 62.100 0.006 0.000 0.967 69 T CB 0.327 69.167 68.868 -0.047 0.000 0.954 69 T HN 0.466 nan 8.240 nan 0.000 0.441 70 L N 3.909 125.213 121.223 0.135 0.000 2.325 70 L HA 0.770 5.110 4.340 -0.001 0.000 0.279 70 L C 0.781 177.705 176.870 0.091 0.000 1.054 70 L CA -0.649 54.213 54.840 0.035 0.000 0.804 70 L CB 1.371 43.431 42.059 0.000 0.000 1.200 70 L HN 0.752 nan 8.230 nan 0.000 0.436 71 T N -0.284 114.354 114.554 0.139 0.000 2.816 71 T HA 0.778 5.128 4.350 -0.001 0.000 0.299 71 T C -0.640 174.248 174.700 0.315 0.000 1.230 71 T CA -0.745 61.462 62.100 0.178 0.000 1.007 71 T CB 2.008 70.945 68.868 0.115 0.000 1.289 71 T HN 0.500 nan 8.240 nan 0.000 0.508 72 V N -1.965 118.138 119.914 0.315 0.000 3.114 72 V HA 0.835 4.955 4.120 -0.001 0.000 0.308 72 V C -1.850 174.461 176.094 0.362 0.000 1.168 72 V CA -0.876 61.681 62.300 0.427 0.000 1.015 72 V CB 2.192 34.297 31.823 0.471 0.000 1.050 72 V HN 1.082 nan 8.190 nan 0.000 0.433 73 D N 1.277 121.886 120.400 0.348 0.000 2.420 73 D HA 0.389 5.028 4.640 -0.001 0.000 0.255 73 D C 0.628 177.008 176.300 0.133 0.000 1.185 73 D CA -0.395 53.737 54.000 0.219 0.000 0.904 73 D CB 1.901 42.848 40.800 0.244 0.000 1.102 73 D HN 0.678 nan 8.370 nan 0.000 0.534 74 K N 0.596 121.123 120.400 0.211 0.000 2.063 74 K HA -0.148 4.171 4.320 -0.001 0.000 0.208 74 K C 1.958 178.599 176.600 0.068 0.000 1.048 74 K CA 1.548 57.975 56.287 0.234 0.000 0.928 74 K CB 0.125 32.771 32.500 0.243 0.000 0.713 74 K HN 0.409 nan 8.250 nan 0.000 0.442 75 S N 0.474 116.200 115.700 0.044 0.000 2.419 75 S HA -0.134 4.335 4.470 -0.001 0.000 0.235 75 S C 1.822 176.393 174.600 -0.048 0.000 1.019 75 S CA 1.602 59.807 58.200 0.008 0.000 0.982 75 S CB -0.207 63.003 63.200 0.017 0.000 0.789 75 S HN 0.290 nan 8.310 nan 0.000 0.490 76 S N -0.612 115.032 115.700 -0.094 0.000 2.578 76 S HA 0.395 4.864 4.470 -0.001 0.000 0.231 76 S C 0.476 174.875 174.600 -0.335 0.000 0.994 76 S CA 0.178 58.287 58.200 -0.152 0.000 0.956 76 S CB -0.219 62.931 63.200 -0.084 0.000 0.870 76 S HN 0.445 nan 8.310 nan 0.000 0.494 77 S N 0.940 116.298 115.700 -0.569 0.000 3.682 77 S HA -0.124 4.346 4.470 -0.001 0.000 0.354 77 S C -0.040 173.805 174.600 -1.258 0.000 1.034 77 S CA 1.017 58.463 58.200 -1.257 0.000 1.084 77 S CB -2.198 60.595 63.200 -0.677 0.000 0.903 77 S HN 0.787 nan 8.310 nan 0.000 0.470 78 T N 1.495 115.514 114.554 -0.892 0.000 2.829 78 T HA 0.721 5.071 4.350 -0.001 0.000 0.280 78 T C 0.052 174.604 174.700 -0.246 0.000 0.999 78 T CA 0.089 61.878 62.100 -0.518 0.000 0.983 78 T CB 1.851 70.466 68.868 -0.422 0.000 0.968 78 T HN 0.538 nan 8.240 nan 0.000 0.446 79 A N 2.919 125.691 122.820 -0.081 0.000 2.324 79 A HA 0.834 5.153 4.320 -0.001 0.000 0.330 79 A C -1.530 176.099 177.584 0.077 0.000 1.165 79 A CA -0.623 51.560 52.037 0.243 0.000 0.813 79 A CB 0.640 19.886 19.000 0.411 0.000 1.197 79 A HN 0.819 nan 8.150 nan 0.000 0.484 80 Y N 0.239 120.726 120.300 0.313 0.000 2.499 80 Y HA 0.661 5.211 4.550 -0.001 0.000 0.347 80 Y C -0.012 175.765 175.900 -0.205 0.000 0.987 80 Y CA -0.597 57.558 58.100 0.092 0.000 1.044 80 Y CB 2.477 40.946 38.460 0.015 0.000 1.245 80 Y HN 0.697 nan 8.280 nan 0.000 0.461 81 M N 3.039 122.381 119.600 -0.431 0.000 2.151 81 M HA 0.354 4.834 4.480 -0.001 0.000 0.290 81 M C -1.502 174.530 176.300 -0.447 0.000 0.965 81 M CA -0.411 54.436 55.300 -0.756 0.000 0.930 81 M CB 1.417 33.009 32.600 -1.680 0.000 1.560 81 M HN 0.808 nan 8.290 nan 0.000 0.438 82 E N 5.331 125.360 120.200 -0.286 0.000 2.174 82 E HA 0.460 4.809 4.350 -0.001 0.000 0.282 82 E C -1.735 174.725 176.600 -0.233 0.000 0.992 82 E CA -0.537 55.735 56.400 -0.213 0.000 0.803 82 E CB 1.136 30.752 29.700 -0.141 0.000 1.090 82 E HN 0.764 nan 8.360 nan 0.000 0.396 83 L N 6.069 127.151 121.223 -0.235 0.000 2.282 83 L HA 0.410 4.749 4.340 -0.001 0.000 0.288 83 L C -0.388 176.404 176.870 -0.131 0.000 1.033 83 L CA -0.687 54.025 54.840 -0.213 0.000 0.807 83 L CB 0.851 42.738 42.059 -0.287 0.000 1.209 83 L HN 0.487 nan 8.230 nan 0.000 0.423 84 L N 1.678 122.842 121.223 -0.098 0.000 2.334 84 L HA 0.441 4.781 4.340 -0.001 0.000 0.270 84 L C 0.857 177.698 176.870 -0.049 0.000 1.018 84 L CA -0.885 53.911 54.840 -0.073 0.000 0.811 84 L CB 1.456 43.470 42.059 -0.075 0.000 1.271 84 L HN 0.593 nan 8.230 nan 0.000 0.443 85 S N 1.365 117.039 115.700 -0.043 0.000 3.378 85 S HA -0.155 4.314 4.470 -0.001 0.000 0.365 85 S C 0.024 174.614 174.600 -0.016 0.000 0.951 85 S CA 0.139 58.321 58.200 -0.030 0.000 1.274 85 S CB -1.655 61.527 63.200 -0.029 0.000 0.915 85 S HN 0.353 nan 8.310 nan 0.000 0.513 86 L N 1.511 122.726 121.223 -0.014 0.000 2.485 86 L HA 0.291 4.630 4.340 -0.001 0.000 0.275 86 L C 1.188 178.070 176.870 0.020 0.000 1.207 86 L CA 0.277 55.121 54.840 0.007 0.000 0.855 86 L CB 0.267 42.329 42.059 0.006 0.000 1.114 86 L HN 0.572 nan 8.230 nan 0.000 0.485 87 T N -2.569 112.010 114.554 0.042 0.000 2.887 87 T HA 0.254 4.603 4.350 -0.001 0.000 0.292 87 T C 0.909 175.654 174.700 0.075 0.000 1.087 87 T CA -0.176 61.953 62.100 0.049 0.000 1.009 87 T CB 1.628 70.521 68.868 0.042 0.000 1.203 87 T HN 0.578 nan 8.240 nan 0.000 0.518 88 S N -0.021 115.728 115.700 0.082 0.000 2.419 88 S HA -0.132 4.337 4.470 -0.001 0.000 0.235 88 S C 1.416 176.074 174.600 0.097 0.000 1.019 88 S CA 0.835 59.096 58.200 0.102 0.000 0.982 88 S CB -0.683 62.577 63.200 0.101 0.000 0.789 88 S HN 0.719 nan 8.310 nan 0.000 0.490 89 E N 1.482 121.735 120.200 0.088 0.000 2.409 89 E HA -0.061 4.288 4.350 -0.001 0.000 0.198 89 E C 0.661 177.324 176.600 0.105 0.000 1.024 89 E CA 0.650 57.105 56.400 0.091 0.000 0.861 89 E CB -0.294 29.454 29.700 0.080 0.000 0.788 89 E HN 0.659 nan 8.360 nan 0.000 0.521 90 D N 0.055 120.531 120.400 0.126 0.000 2.339 90 D HA 0.020 4.660 4.640 -0.001 0.000 0.217 90 D C 0.002 176.427 176.300 0.207 0.000 1.050 90 D CA 0.148 54.266 54.000 0.196 0.000 0.856 90 D CB 0.263 41.166 40.800 0.172 0.000 0.922 90 D HN -0.136 nan 8.370 nan 0.000 0.518 91 S N 0.749 116.523 115.700 0.124 0.000 2.498 91 S HA 0.497 4.967 4.470 -0.001 0.000 0.281 91 S C 0.342 174.938 174.600 -0.007 0.000 1.265 91 S CA -0.271 57.985 58.200 0.093 0.000 1.071 91 S CB 1.151 64.396 63.200 0.075 0.000 0.894 91 S HN 0.364 nan 8.310 nan 0.000 0.491 92 A N 3.121 125.910 122.820 -0.052 0.000 2.410 92 A HA 0.601 4.921 4.320 -0.001 0.000 0.300 92 A C -1.577 175.829 177.584 -0.297 0.000 1.077 92 A CA -0.699 51.186 52.037 -0.253 0.000 0.610 92 A CB 0.517 19.233 19.000 -0.473 0.000 1.371 92 A HN 0.529 nan 8.150 nan 0.000 0.510 93 V N 0.808 120.504 119.914 -0.364 0.000 2.398 93 V HA 0.543 4.663 4.120 -0.001 0.000 0.286 93 V C -1.326 174.479 176.094 -0.481 0.000 1.026 93 V CA -0.156 61.953 62.300 -0.317 0.000 0.868 93 V CB 0.906 32.575 31.823 -0.256 0.000 0.982 93 V HN 0.654 nan 8.190 nan 0.000 0.443 94 Y N 4.061 124.264 120.300 -0.161 0.000 2.352 94 Y HA 0.623 5.173 4.550 -0.001 0.000 0.339 94 Y C -0.431 175.421 175.900 -0.079 0.000 0.992 94 Y CA -0.584 57.500 58.100 -0.027 0.000 1.100 94 Y CB 1.485 39.978 38.460 0.054 0.000 1.192 94 Y HN 0.522 nan 8.280 nan 0.000 0.458 95 Y N 1.645 122.109 120.300 0.272 0.000 2.409 95 Y HA 0.536 5.086 4.550 -0.001 0.000 0.339 95 Y C 0.058 175.873 175.900 -0.142 0.000 1.033 95 Y CA -1.323 56.859 58.100 0.137 0.000 1.094 95 Y CB 1.355 39.954 38.460 0.232 0.000 1.210 95 Y HN 0.696 nan 8.280 nan 0.000 0.456 96 c N 0.883 119.304 118.600 -0.298 0.000 2.358 96 c HA 1.002 5.572 4.570 -0.001 0.000 0.342 96 c C -0.052 173.670 174.090 -0.613 0.000 1.234 96 c CA -0.852 54.905 56.329 -0.953 0.000 1.969 96 c CB 0.047 41.751 42.510 -1.343 0.000 2.346 96 c HN 0.979 nan 8.230 nan 0.000 0.525 97 A N 2.922 125.287 122.820 -0.758 0.000 2.488 97 A HA 0.777 5.097 4.320 -0.001 0.000 0.298 97 A C -0.562 176.708 177.584 -0.523 0.000 1.044 97 A CA -0.590 50.959 52.037 -0.815 0.000 0.693 97 A CB 1.042 19.047 19.000 -1.657 0.000 1.272 97 A HN 1.018 nan 8.150 nan 0.000 0.402 98 R N 1.018 121.289 120.500 -0.383 0.000 2.490 98 R HA 0.631 4.970 4.340 -0.001 0.000 0.278 98 R C 0.062 176.254 176.300 -0.180 0.000 1.069 98 R CA 0.653 56.595 56.100 -0.263 0.000 1.080 98 R CB 0.788 30.856 30.300 -0.387 0.000 1.030 98 R HN 1.027 nan 8.270 nan 0.000 0.491 99 S N 1.340 116.962 115.700 -0.130 0.000 2.685 99 S HA 0.555 5.025 4.470 -0.001 0.000 0.282 99 S C -0.081 174.420 174.600 -0.164 0.000 1.159 99 S CA -0.757 57.294 58.200 -0.250 0.000 0.833 99 S CB 1.333 64.378 63.200 -0.258 0.000 1.151 99 S HN 0.735 nan 8.310 nan 0.000 0.485 100 G N -0.348 108.252 108.800 -0.334 0.000 2.614 100 G HA2 0.260 4.220 3.960 -0.001 0.000 0.239 100 G HA3 0.260 4.220 3.960 -0.001 0.000 0.239 100 G C 0.106 174.904 174.900 -0.171 0.000 1.240 100 G CA -0.194 44.781 45.100 -0.209 0.000 0.842 100 G HN 0.837 nan 8.290 nan 0.000 0.584 101 Y N 0.959 121.056 120.300 -0.338 0.000 2.200 101 Y HA 0.071 4.621 4.550 -0.001 0.000 0.290 101 Y C 0.643 176.263 175.900 -0.467 0.000 1.137 101 Y CA 1.026 58.860 58.100 -0.443 0.000 1.163 101 Y CB -0.016 38.042 38.460 -0.671 0.000 0.988 101 Y HN 0.446 nan 8.280 nan 0.000 0.518 102 Y N -1.224 119.102 120.300 0.045 0.000 2.519 102 Y HA 0.393 4.943 4.550 -0.001 0.000 0.324 102 Y C 1.599 177.494 175.900 -0.008 0.000 1.214 102 Y CA -0.462 57.657 58.100 0.031 0.000 1.260 102 Y CB 0.554 39.065 38.460 0.086 0.000 1.311 102 Y HN -0.088 nan 8.280 nan 0.000 0.505 103 G N -0.180 108.757 108.800 0.229 0.000 2.535 103 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.218 103 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.218 103 G C 0.856 175.939 174.900 0.305 0.000 1.122 103 G CA 0.962 46.187 45.100 0.208 0.000 0.769 103 G HN 0.775 nan 8.290 nan 0.000 0.549 104 D N 0.294 120.845 120.400 0.253 0.000 2.347 104 D HA -0.049 4.591 4.640 -0.001 0.000 0.215 104 D C 1.758 178.218 176.300 0.266 0.000 0.976 104 D CA 1.175 55.353 54.000 0.296 0.000 0.884 104 D CB -0.234 40.668 40.800 0.170 0.000 0.915 104 D HN 0.427 nan 8.370 nan 0.000 0.526 105 S N -0.774 114.895 115.700 -0.053 0.000 2.976 105 S HA 0.018 4.487 4.470 -0.001 0.000 0.252 105 S C 0.620 174.683 174.600 -0.895 0.000 0.940 105 S CA -0.134 57.708 58.200 -0.598 0.000 1.283 105 S CB -0.232 62.744 63.200 -0.373 0.000 1.194 105 S HN 0.088 nan 8.310 nan 0.000 0.662 106 D N 1.864 121.973 120.400 -0.486 0.000 2.363 106 D HA -0.065 4.575 4.640 -0.001 0.000 0.220 106 D C 1.240 177.291 176.300 -0.416 0.000 0.994 106 D CA 0.080 53.855 54.000 -0.375 0.000 0.890 106 D CB -0.623 40.087 40.800 -0.149 0.000 0.906 106 D HN 0.825 nan 8.370 nan 0.000 0.530 107 W N 0.803 121.910 121.300 -0.321 0.000 3.316 107 W HA 0.275 4.934 4.660 -0.001 0.000 0.327 107 W C -0.746 175.461 176.519 -0.520 0.000 1.232 107 W CA -0.903 56.221 57.345 -0.368 0.000 1.805 107 W CB -1.280 28.062 29.460 -0.196 0.000 1.090 107 W HN -0.120 nan 8.180 nan 0.000 0.654 108 Y N -1.060 118.636 120.300 -1.008 0.000 2.492 108 Y HA 0.662 5.212 4.550 -0.001 0.000 0.346 108 Y C -1.577 173.771 175.900 -0.919 0.000 0.997 108 Y CA -3.109 54.428 58.100 -0.939 0.000 1.025 108 Y CB 0.229 38.296 38.460 -0.656 0.000 1.263 108 Y HN -0.199 nan 8.280 nan 0.000 0.454 109 F N 3.425 123.393 119.950 0.028 0.000 2.350 109 F HA 0.277 4.804 4.527 -0.001 0.000 0.365 109 F C 0.589 176.426 175.800 0.061 0.000 1.122 109 F CA -1.281 56.636 58.000 -0.137 0.000 1.139 109 F CB 0.875 39.669 39.000 -0.345 0.000 1.220 109 F HN 0.683 nan 8.300 nan 0.000 0.499 110 D N 0.587 121.008 120.400 0.035 0.000 2.348 110 D HA 0.039 4.679 4.640 -0.001 0.000 0.211 110 D C 0.039 176.394 176.300 0.092 0.000 0.998 110 D CA 0.608 54.674 54.000 0.110 0.000 0.873 110 D CB 0.203 41.028 40.800 0.042 0.000 0.925 110 D HN 0.180 nan 8.370 nan 0.000 0.524 111 V N 0.237 120.148 119.914 -0.006 0.000 2.686 111 V HA 0.417 4.537 4.120 -0.001 0.000 0.306 111 V C -1.449 174.641 176.094 -0.006 0.000 1.065 111 V CA -0.990 61.316 62.300 0.010 0.000 0.894 111 V CB 1.853 33.567 31.823 -0.183 0.000 1.004 111 V HN 0.012 nan 8.190 nan 0.000 0.424 112 W N 1.834 123.097 121.300 -0.062 0.000 2.736 112 W HA 0.758 5.417 4.660 -0.001 0.000 0.335 112 W C 0.680 177.197 176.519 -0.002 0.000 1.059 112 W CA -0.438 56.875 57.345 -0.052 0.000 1.226 112 W CB 1.874 31.282 29.460 -0.087 0.000 1.416 112 W HN 0.808 nan 8.180 nan 0.000 0.505 113 G N 1.507 110.441 108.800 0.222 0.000 2.616 113 G HA2 0.199 4.159 3.960 -0.001 0.000 0.268 113 G HA3 0.199 4.159 3.960 -0.001 0.000 0.268 113 G C 0.651 175.745 174.900 0.324 0.000 1.213 113 G CA -0.379 44.829 45.100 0.181 0.000 0.926 113 G HN 0.535 nan 8.290 nan 0.000 0.523 114 Q N -0.176 119.749 119.800 0.208 0.000 2.451 114 Q HA 0.241 4.580 4.340 -0.001 0.000 0.206 114 Q C 0.794 176.887 176.000 0.155 0.000 0.947 114 Q CA 0.895 56.827 55.803 0.214 0.000 0.937 114 Q CB -0.251 28.554 28.738 0.111 0.000 1.025 114 Q HN 1.791 nan 8.270 nan 0.000 0.511 115 G N 0.232 109.023 108.800 -0.014 0.000 2.719 115 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.686 115 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.686 115 G C -0.964 173.819 174.900 -0.195 0.000 1.201 115 G CA -0.264 44.537 45.100 -0.498 0.000 0.768 115 G HN 0.184 nan 8.290 nan 0.000 0.629 116 T N 2.103 116.569 114.554 -0.147 0.000 2.840 116 T HA 0.640 4.989 4.350 -0.001 0.000 0.287 116 T C 0.338 175.047 174.700 0.015 0.000 0.991 116 T CA -0.093 62.005 62.100 -0.004 0.000 0.964 116 T CB 1.453 70.375 68.868 0.090 0.000 0.954 116 T HN 0.782 nan 8.240 nan 0.000 0.438 117 T N 4.077 118.634 114.554 0.006 0.000 2.832 117 T HA 0.488 4.837 4.350 -0.001 0.000 0.296 117 T C -0.393 174.355 174.700 0.079 0.000 0.968 117 T CA -0.426 61.685 62.100 0.019 0.000 1.107 117 T CB 0.424 69.290 68.868 -0.003 0.000 0.916 117 T HN 0.326 nan 8.240 nan 0.000 0.517 118 L N 3.873 125.173 121.223 0.128 0.000 2.356 118 L HA 0.642 4.982 4.340 -0.001 0.000 0.277 118 L C -0.555 176.395 176.870 0.133 0.000 0.996 118 L CA -0.019 54.914 54.840 0.156 0.000 0.822 118 L CB 1.917 44.128 42.059 0.252 0.000 1.256 118 L HN 0.574 nan 8.230 nan 0.000 0.413 119 T N 4.511 119.148 114.554 0.138 0.000 2.840 119 T HA 0.589 4.938 4.350 -0.001 0.000 0.287 119 T C -0.955 173.913 174.700 0.278 0.000 0.991 119 T CA -0.408 61.785 62.100 0.155 0.000 0.964 119 T CB 1.524 70.439 68.868 0.078 0.000 0.954 119 T HN 0.328 nan 8.240 nan 0.000 0.438 120 V N 5.917 125.990 119.914 0.265 0.000 2.334 120 V HA 0.779 4.898 4.120 -0.001 0.000 0.281 120 V C -0.566 175.736 176.094 0.347 0.000 1.016 120 V CA -0.729 61.719 62.300 0.246 0.000 0.832 120 V CB -0.036 31.868 31.823 0.135 0.000 0.999 120 V HN 0.901 nan 8.190 nan 0.000 0.439 121 F N 2.368 122.330 119.950 0.020 0.000 2.741 121 F HA 0.902 5.429 4.527 -0.001 0.000 0.313 121 F C -0.280 175.528 175.800 0.013 0.000 1.153 121 F CA -0.750 57.261 58.000 0.018 0.000 0.931 121 F CB 1.517 40.529 39.000 0.020 0.000 1.335 121 F HN 0.396 nan 8.300 nan 0.000 0.460 122 S N 0.000 115.650 115.700 -0.083 0.000 2.498 122 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 122 S CA 0.000 58.086 58.200 -0.190 0.000 1.107 122 S CB 0.000 63.154 63.200 -0.076 0.000 0.593 122 S HN 0.000 nan 8.310 nan 0.000 0.517