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 1ilu_1_K DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMS FCTFPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 1 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 2 E N 0.069 120.275 120.200 0.009 0.000 2.752 2 E HA -0.246 nan 4.350 nan 0.000 0.241 2 E C -0.186 176.405 176.600 -0.014 0.000 1.016 2 E CA 2.270 58.688 56.400 0.029 0.000 0.952 2 E CB -0.585 29.120 29.700 0.010 0.000 0.921 2 E HN 0.035 8.396 8.360 0.002 0.000 0.515 3 c N 1.005 119.642 118.600 0.063 0.000 4.933 3 c HA -0.257 nan 4.570 nan 0.000 0.249 3 c C -0.993 172.677 174.090 -0.700 0.000 1.406 3 c CA 0.444 56.724 56.329 -0.082 0.000 1.505 3 c CB -2.159 40.294 42.510 -0.095 0.000 1.870 3 c HN 0.802 9.170 8.230 0.229 0.000 0.651 4 S N -2.199 113.126 115.700 -0.625 0.000 2.607 4 S HA 0.682 nan 4.470 nan 0.000 0.273 4 S C -2.119 172.177 174.600 -0.506 0.000 1.148 4 S CA -0.734 56.974 58.200 -0.821 0.000 0.833 4 S CB 3.518 66.422 63.200 -0.492 0.000 1.130 4 S HN -0.289 7.778 8.310 -0.316 0.053 0.470 5 V N -0.213 119.422 119.914 -0.465 0.000 2.971 5 V HA 0.356 nan 4.120 nan 0.000 0.309 5 V C -2.454 173.483 176.094 -0.262 0.000 1.130 5 V CA -1.485 60.670 62.300 -0.242 0.000 0.964 5 V CB 4.611 36.375 31.823 -0.099 0.000 1.029 5 V HN 0.604 8.432 8.190 -0.604 0.000 0.427 6 D N 7.494 127.781 120.400 -0.187 0.000 2.408 6 D HA 0.768 nan 4.640 nan 0.000 0.243 6 D C -1.695 174.513 176.300 -0.153 0.000 1.075 6 D CA -0.370 53.529 54.000 -0.169 0.000 0.832 6 D CB 1.776 42.507 40.800 -0.116 0.000 1.162 6 D HN 0.022 8.305 8.370 -0.144 0.000 0.515 7 I N 2.972 123.428 120.570 -0.190 0.000 2.646 7 I HA 0.404 nan 4.170 nan 0.000 0.299 7 I C -2.518 173.544 176.117 -0.092 0.000 1.036 7 I CA -2.274 58.918 61.300 -0.181 0.000 1.074 7 I CB 3.843 41.629 38.000 -0.357 0.000 1.258 7 I HN 0.696 8.778 8.210 -0.213 0.000 0.430 8 Q N 5.534 125.330 119.800 -0.006 0.000 2.309 8 Q HA 0.680 nan 4.340 nan 0.000 0.264 8 Q C -1.172 174.933 176.000 0.176 0.000 1.008 8 Q CA -1.534 54.311 55.803 0.071 0.000 0.853 8 Q CB 3.886 32.655 28.738 0.053 0.000 1.314 8 Q HN 0.333 8.939 8.270 -0.009 -0.342 0.448 9 G N 1.661 110.522 108.800 0.101 0.000 2.730 9 G HA2 0.459 nan 3.960 nan 0.000 0.291 9 G HA3 0.459 nan 3.960 nan 0.000 0.291 9 G C -1.898 172.807 174.900 -0.325 0.000 1.456 9 G CA -0.430 44.554 45.100 -0.193 0.000 0.996 9 G HN 0.185 8.529 8.290 0.089 0.000 0.528 10 N N 3.942 122.510 118.700 -0.220 0.000 2.530 10 N HA 0.134 nan 4.740 nan 0.000 0.283 10 N C 0.249 175.810 175.510 0.085 0.000 1.238 10 N CA -1.977 51.071 53.050 -0.004 0.000 0.971 10 N CB 1.629 40.125 38.487 0.014 0.000 1.195 10 N HN 0.004 8.218 8.380 -0.276 0.000 0.583 11 D N -3.734 116.757 120.400 0.151 0.000 2.310 11 D HA -0.215 nan 4.640 nan 0.000 0.212 11 D C 0.387 176.707 176.300 0.033 0.000 0.965 11 D CA 2.547 56.625 54.000 0.129 0.000 0.879 11 D CB -0.713 40.150 40.800 0.106 0.000 0.921 11 D HN 0.422 8.880 8.370 0.147 0.000 0.510 12 Q N -3.088 116.706 119.800 -0.010 0.000 2.282 12 Q HA 0.073 nan 4.340 nan 0.000 0.205 12 Q C 0.293 176.225 176.000 -0.113 0.000 0.915 12 Q CA -1.114 54.662 55.803 -0.045 0.000 0.949 12 Q CB 0.217 28.934 28.738 -0.035 0.000 1.035 12 Q HN -0.478 7.975 8.270 -0.007 -0.187 0.484 13 M N -5.342 114.158 119.600 -0.168 0.000 2.259 13 M HA -0.481 nan 4.480 nan 0.000 0.188 13 M C -1.180 174.905 176.300 -0.359 0.000 0.665 13 M CA 1.369 56.459 55.300 -0.350 0.000 0.464 13 M CB -3.090 29.197 32.600 -0.522 0.000 1.063 13 M HN -0.705 7.411 8.290 -0.092 0.119 0.912 14 Q N -2.219 117.392 119.800 -0.315 0.000 2.356 14 Q HA 0.338 nan 4.340 nan 0.000 0.270 14 Q C -1.532 174.339 176.000 -0.215 0.000 1.058 14 Q CA -1.925 53.749 55.803 -0.216 0.000 0.802 14 Q CB 3.372 32.056 28.738 -0.089 0.000 1.303 14 Q HN -0.542 7.795 8.270 -0.283 -0.237 0.444 15 F N 2.102 121.974 119.950 -0.130 0.000 2.379 15 F HA 0.218 nan 4.527 nan 0.000 0.332 15 F C 0.537 176.308 175.800 -0.049 0.000 1.096 15 F CA -1.452 56.490 58.000 -0.097 0.000 1.105 15 F CB 0.811 39.797 39.000 -0.023 0.000 1.189 15 F HN 0.134 8.421 8.300 -0.022 0.000 0.515 16 N N 0.219 119.024 118.700 0.176 0.000 2.309 16 N HA -0.216 nan 4.740 nan 0.000 0.182 16 N C -0.421 175.134 175.510 0.074 0.000 1.018 16 N CA 1.376 54.477 53.050 0.084 0.000 0.876 16 N CB 0.229 38.742 38.487 0.044 0.000 0.972 16 N HN 0.240 8.737 8.380 0.194 0.000 0.434 17 T N -2.414 112.188 114.554 0.081 0.000 2.906 17 T HA 0.281 nan 4.350 nan 0.000 0.295 17 T C -1.440 173.328 174.700 0.113 0.000 1.075 17 T CA -0.739 61.403 62.100 0.070 0.000 1.005 17 T CB 1.271 70.158 68.868 0.031 0.000 1.136 17 T HN -0.298 7.977 8.240 0.087 0.017 0.498 18 N N 0.193 118.957 118.700 0.106 0.000 2.171 18 N HA 0.105 nan 4.740 nan 0.000 0.212 18 N C -2.075 173.504 175.510 0.116 0.000 1.184 18 N CA -0.074 53.052 53.050 0.128 0.000 0.888 18 N CB 1.224 39.774 38.487 0.105 0.000 1.038 18 N HN 0.168 8.597 8.380 0.082 0.000 0.517 19 A N -0.242 122.637 122.820 0.098 0.000 2.459 19 A HA 0.616 nan 4.320 nan 0.000 0.296 19 A C -1.818 175.821 177.584 0.092 0.000 1.039 19 A CA -0.074 52.020 52.037 0.094 0.000 0.698 19 A CB 2.434 21.476 19.000 0.070 0.000 1.261 19 A HN -0.708 7.493 8.150 0.085 0.000 0.405 20 I N 3.075 123.709 120.570 0.107 0.000 2.468 20 I HA 0.181 nan 4.170 nan 0.000 0.285 20 I C -1.253 174.887 176.117 0.038 0.000 1.039 20 I CA -0.625 60.736 61.300 0.101 0.000 1.074 20 I CB 3.515 41.623 38.000 0.180 0.000 1.228 20 I HN 0.701 8.979 8.210 0.114 0.000 0.436 21 T N 3.896 118.452 114.554 0.003 0.000 2.771 21 T HA 0.384 nan 4.350 nan 0.000 0.281 21 T C -0.465 174.127 174.700 -0.180 0.000 0.982 21 T CA -1.893 60.176 62.100 -0.052 0.000 0.978 21 T CB 0.536 69.399 68.868 -0.007 0.000 0.930 21 T HN 0.064 8.325 8.240 0.034 0.000 0.447 22 V N 5.997 125.725 119.914 -0.310 0.000 2.383 22 V HA 0.137 nan 4.120 nan 0.000 0.275 22 V C -0.901 175.068 176.094 -0.209 0.000 1.036 22 V CA -0.709 61.268 62.300 -0.538 0.000 0.889 22 V CB 1.000 32.410 31.823 -0.689 0.000 0.985 22 V HN 0.510 8.466 8.190 -0.205 0.111 0.459 23 D N 6.113 126.460 120.400 -0.088 0.000 2.371 23 D HA -0.014 nan 4.640 nan 0.000 0.256 23 D C 0.996 177.282 176.300 -0.022 0.000 1.193 23 D CA -0.165 53.823 54.000 -0.020 0.000 0.881 23 D CB 0.803 41.620 40.800 0.028 0.000 1.143 23 D HN 0.373 8.723 8.370 -0.032 0.000 0.473 24 K N 6.050 126.440 120.400 -0.017 0.000 2.442 24 K HA -0.285 nan 4.320 nan 0.000 0.199 24 K C 1.412 178.013 176.600 0.002 0.000 1.044 24 K CA 2.563 58.845 56.287 -0.008 0.000 0.941 24 K CB -0.147 32.354 32.500 0.001 0.000 0.759 24 K HN 0.094 8.335 8.250 -0.015 0.000 0.472 25 S N -0.512 115.192 115.700 0.006 0.000 2.423 25 S HA -0.127 nan 4.470 nan 0.000 0.231 25 S C 0.539 175.145 174.600 0.010 0.000 1.014 25 S CA 1.732 59.937 58.200 0.008 0.000 0.965 25 S CB 0.292 63.497 63.200 0.008 0.000 0.785 25 S HN -0.717 7.778 8.310 0.006 -0.181 0.495 26 c N 3.638 122.250 118.600 0.021 0.000 2.651 26 c HA -0.062 nan 4.570 nan 0.000 0.410 26 c C -0.065 174.030 174.090 0.008 0.000 1.372 26 c CA 1.454 57.799 56.329 0.027 0.000 1.707 26 c CB -0.818 41.751 42.510 0.098 0.000 2.501 26 c HN -0.265 7.839 8.230 0.024 0.140 0.598 27 K N 3.572 123.969 120.400 -0.005 0.000 2.031 27 K HA -0.176 nan 4.320 nan 0.000 0.205 27 K C -0.638 175.952 176.600 -0.018 0.000 1.049 27 K CA 2.454 58.738 56.287 -0.006 0.000 0.939 27 K CB 0.701 33.196 32.500 -0.009 0.000 0.717 27 K HN 0.448 8.693 8.250 -0.010 0.000 0.438 28 Q N -3.851 115.922 119.800 -0.045 0.000 2.348 28 Q HA 0.445 nan 4.340 nan 0.000 0.271 28 Q C -0.866 175.051 176.000 -0.138 0.000 1.067 28 Q CA -1.343 54.401 55.803 -0.098 0.000 0.839 28 Q CB 3.571 32.252 28.738 -0.096 0.000 1.354 28 Q HN -0.760 7.484 8.270 -0.044 0.000 0.447 29 F N 2.670 122.285 119.950 -0.559 0.000 2.522 29 F HA 0.379 nan 4.527 nan 0.000 0.324 29 F C -2.008 173.427 175.800 -0.608 0.000 1.077 29 F CA -1.681 55.932 58.000 -0.644 0.000 0.944 29 F CB 4.244 42.672 39.000 -0.953 0.000 1.175 29 F HN 0.768 8.783 8.300 -0.475 0.000 0.468 30 T N 6.435 120.457 114.554 -0.886 0.000 2.848 30 T HA 0.582 nan 4.350 nan 0.000 0.285 30 T C -2.082 172.244 174.700 -0.623 0.000 0.995 30 T CA -0.428 61.333 62.100 -0.565 0.000 0.970 30 T CB 2.132 70.750 68.868 -0.415 0.000 0.976 30 T HN 0.052 7.457 8.240 -1.392 0.000 0.441 31 V N 5.403 125.068 119.914 -0.415 0.000 2.448 31 V HA 0.526 nan 4.120 nan 0.000 0.295 31 V C -1.450 174.428 176.094 -0.359 0.000 1.025 31 V CA -1.407 60.593 62.300 -0.500 0.000 0.859 31 V CB 1.746 33.053 31.823 -0.861 0.000 0.988 31 V HN 0.887 8.907 8.190 -0.283 0.000 0.431 32 N N 6.793 125.300 118.700 -0.321 0.000 2.469 32 N HA 0.657 nan 4.740 nan 0.000 0.253 32 N C -2.411 172.990 175.510 -0.182 0.000 0.970 32 N CA -0.916 52.010 53.050 -0.206 0.000 0.940 32 N CB 1.936 40.318 38.487 -0.175 0.000 1.128 32 N HN 0.518 8.684 8.380 -0.356 0.000 0.503 33 L N 5.858 127.015 121.223 -0.110 0.000 2.295 33 L HA 0.733 nan 4.340 nan 0.000 0.285 33 L C -2.389 174.500 176.870 0.032 0.000 1.035 33 L CA -1.719 53.095 54.840 -0.044 0.000 0.806 33 L CB 2.637 44.719 42.059 0.038 0.000 1.214 33 L HN 0.911 8.988 8.230 -0.079 0.106 0.426 34 S N 6.020 121.754 115.700 0.057 0.000 2.536 34 S HA 0.590 nan 4.470 nan 0.000 0.298 34 S C -1.855 172.858 174.600 0.188 0.000 1.083 34 S CA -1.324 56.937 58.200 0.102 0.000 0.995 34 S CB 2.711 65.946 63.200 0.059 0.000 1.058 34 S HN 0.669 9.001 8.310 0.035 0.000 0.488 35 H N 3.482 122.617 119.070 0.108 0.000 2.725 35 H HA 0.562 nan 4.556 nan 0.000 0.283 35 H C -2.488 172.896 175.328 0.093 0.000 1.110 35 H CA -2.993 53.142 56.048 0.144 0.000 1.289 35 H CB 1.148 31.003 29.762 0.154 0.000 1.400 35 H HN -0.105 8.320 8.280 0.241 0.000 0.493 36 P HA -0.182 nan 4.420 nan 0.000 0.269 36 P C -0.791 176.664 177.300 0.258 0.000 1.205 36 P CA 0.618 63.845 63.100 0.212 0.000 0.780 36 P CB 0.597 32.375 31.700 0.130 0.000 0.858 37 G N 0.339 109.214 108.800 0.125 0.000 2.627 37 G HA2 -0.252 nan 3.960 nan 0.000 0.214 37 G HA3 -0.252 nan 3.960 nan 0.000 0.214 37 G C -1.290 173.621 174.900 0.019 0.000 1.331 37 G CA -0.336 44.814 45.100 0.084 0.000 0.891 37 G HN -0.103 8.241 8.290 0.089 0.000 0.539 38 N N -0.440 118.259 118.700 -0.001 0.000 2.166 38 N HA 0.080 nan 4.740 nan 0.000 0.213 38 N C 0.716 176.190 175.510 -0.060 0.000 1.222 38 N CA -0.236 52.792 53.050 -0.037 0.000 0.900 38 N CB 2.180 40.657 38.487 -0.016 0.000 1.055 38 N HN 0.019 8.619 8.380 0.020 -0.207 0.515 39 L N 3.438 124.634 121.223 -0.045 0.000 2.410 39 L HA 0.235 nan 4.340 nan 0.000 0.273 39 L C -0.514 176.280 176.870 -0.126 0.000 1.152 39 L CA -1.273 53.537 54.840 -0.050 0.000 0.855 39 L CB -0.644 41.411 42.059 -0.007 0.000 1.129 39 L HN -0.546 8.150 8.230 -0.006 -0.470 0.463 40 P HA 0.040 nan 4.420 nan 0.000 0.274 40 P C 0.300 177.539 177.300 -0.103 0.000 1.260 40 P CA -0.914 62.121 63.100 -0.108 0.000 0.793 40 P CB 0.798 32.470 31.700 -0.048 0.000 1.048 41 K N 0.286 120.649 120.400 -0.063 0.000 2.113 41 K HA -0.432 nan 4.320 nan 0.000 0.208 41 K C 1.147 177.782 176.600 0.058 0.000 1.047 41 K CA 3.954 60.238 56.287 -0.004 0.000 0.928 41 K CB -0.228 32.302 32.500 0.050 0.000 0.716 41 K HN 0.678 8.892 8.250 -0.059 0.000 0.446 42 N N -6.352 112.407 118.700 0.098 0.000 2.398 42 N HA -0.060 nan 4.740 nan 0.000 0.188 42 N C 0.786 176.427 175.510 0.219 0.000 1.122 42 N CA 1.653 54.836 53.050 0.220 0.000 0.866 42 N CB -0.596 37.982 38.487 0.153 0.000 0.970 42 N HN -0.096 8.299 8.380 0.055 0.018 0.462 43 V N -1.697 118.245 119.914 0.047 0.000 3.151 43 V HA 0.146 nan 4.120 nan 0.000 0.241 43 V C -0.350 175.629 176.094 -0.191 0.000 1.173 43 V CA 1.540 63.857 62.300 0.028 0.000 1.154 43 V CB 1.157 32.988 31.823 0.014 0.000 0.898 43 V HN -0.495 7.518 8.190 -0.022 0.164 0.473 44 M N -1.859 117.522 119.600 -0.365 0.000 3.859 44 M HA 0.280 nan 4.480 nan 0.000 0.494 44 M C -1.516 174.397 176.300 -0.645 0.000 1.804 44 M CA -1.690 53.332 55.300 -0.464 0.000 0.670 44 M CB 1.668 34.198 32.600 -0.115 0.000 1.466 44 M HN 0.218 8.353 8.290 -0.258 0.000 0.548 45 G N -0.065 108.244 108.800 -0.817 0.000 2.491 45 G HA2 0.031 nan 3.960 nan 0.000 0.242 45 G HA3 0.031 nan 3.960 nan 0.000 0.242 45 G C -0.746 173.865 174.900 -0.482 0.000 1.266 45 G CA -0.044 44.813 45.100 -0.405 0.000 0.844 45 G HN -0.402 7.261 8.290 -1.045 0.000 0.571 46 H N 1.452 120.602 119.070 0.133 0.000 2.806 46 H HA 0.335 nan 4.556 nan 0.000 0.367 46 H C -1.282 174.201 175.328 0.258 0.000 1.136 46 H CA -1.440 54.703 56.048 0.158 0.000 1.178 46 H CB 3.773 33.563 29.762 0.046 0.000 1.718 46 H HN -0.071 8.255 8.280 0.076 0.000 0.540 47 N N 0.959 119.914 118.700 0.425 0.000 2.545 47 N HA 0.484 nan 4.740 nan 0.000 0.289 47 N C -1.806 173.982 175.510 0.464 0.000 1.279 47 N CA -1.886 51.394 53.050 0.385 0.000 0.824 47 N CB 2.170 40.840 38.487 0.306 0.000 1.395 47 N HN -0.189 8.447 8.380 0.427 0.000 0.526 48 W N 0.409 121.818 121.300 0.182 0.000 2.554 48 W HA 0.210 nan 4.660 nan 0.000 0.324 48 W C -2.247 174.252 176.519 -0.032 0.000 1.018 48 W CA -0.822 56.572 57.345 0.081 0.000 1.243 48 W CB 1.795 31.235 29.460 -0.033 0.000 1.345 48 W HN 0.012 8.461 8.180 0.448 0.000 0.441 49 V N 8.781 128.288 119.914 -0.679 0.000 2.628 49 V HA 0.758 nan 4.120 nan 0.000 0.306 49 V C -2.322 172.965 176.094 -1.345 0.000 1.045 49 V CA -1.713 60.088 62.300 -0.831 0.000 0.905 49 V CB 2.630 33.933 31.823 -0.867 0.000 0.997 49 V HN 0.898 8.620 8.190 -0.780 0.000 0.436 50 L N 6.035 126.707 121.223 -0.919 0.000 2.354 50 L HA 0.983 nan 4.340 nan 0.000 0.269 50 L C -2.446 174.271 176.870 -0.254 0.000 1.005 50 L CA -1.753 52.666 54.840 -0.702 0.000 0.819 50 L CB 3.904 45.552 42.059 -0.686 0.000 1.311 50 L HN 0.310 8.190 8.230 -0.583 0.000 0.423 51 S N 3.170 118.881 115.700 0.019 0.000 2.636 51 S HA 0.503 nan 4.470 nan 0.000 0.268 51 S C -1.612 173.145 174.600 0.263 0.000 1.159 51 S CA -0.895 57.404 58.200 0.166 0.000 0.815 51 S CB 2.631 65.976 63.200 0.242 0.000 1.130 51 S HN 0.722 9.066 8.310 0.057 0.000 0.471 52 T N -4.085 110.581 114.554 0.187 0.000 2.926 52 T HA 0.108 nan 4.350 nan 0.000 0.307 52 T C 1.699 176.396 174.700 -0.005 0.000 1.059 52 T CA -0.826 61.277 62.100 0.005 0.000 1.122 52 T CB 0.157 68.978 68.868 -0.077 0.000 0.972 52 T HN 0.442 8.776 8.240 0.158 0.000 0.545 53 A N 4.566 127.341 122.820 -0.075 0.000 1.927 53 A HA -0.404 nan 4.320 nan 0.000 0.220 53 A C 1.650 179.192 177.584 -0.071 0.000 1.185 53 A CA 3.186 55.187 52.037 -0.060 0.000 0.639 53 A CB -0.834 18.116 19.000 -0.083 0.000 0.820 53 A HN 0.674 8.614 8.150 -0.168 0.109 0.451 54 A N -3.208 119.567 122.820 -0.075 0.000 1.933 54 A HA -0.215 nan 4.320 nan 0.000 0.218 54 A C 1.468 179.017 177.584 -0.058 0.000 1.175 54 A CA 2.533 54.531 52.037 -0.065 0.000 0.628 54 A CB -0.527 18.437 19.000 -0.060 0.000 0.814 54 A HN 0.302 8.390 8.150 -0.093 0.006 0.444 55 D N -2.234 118.143 120.400 -0.039 0.000 2.355 55 D HA 0.078 nan 4.640 nan 0.000 0.218 55 D C 0.962 177.223 176.300 -0.065 0.000 1.004 55 D CA 1.327 55.311 54.000 -0.027 0.000 0.880 55 D CB -0.041 40.770 40.800 0.018 0.000 0.911 55 D HN -0.407 7.833 8.370 -0.027 0.114 0.528 56 M N 0.457 119.978 119.600 -0.132 0.000 2.082 56 M HA -0.527 nan 4.480 nan 0.000 0.258 56 M C 1.288 177.351 176.300 -0.394 0.000 1.069 56 M CA 4.299 59.373 55.300 -0.377 0.000 1.102 56 M CB -0.035 32.307 32.600 -0.429 0.000 1.336 56 M HN -0.770 7.397 8.290 -0.100 0.062 0.404 57 Q N -1.953 117.704 119.800 -0.238 0.000 2.119 57 Q HA -0.230 nan 4.340 nan 0.000 0.201 57 Q C 2.410 178.330 176.000 -0.132 0.000 0.972 57 Q CA 3.361 59.052 55.803 -0.187 0.000 0.847 57 Q CB -0.999 27.663 28.738 -0.126 0.000 0.903 57 Q HN 0.377 8.537 8.270 -0.184 0.000 0.433 58 G N -0.721 108.022 108.800 -0.096 0.000 2.433 58 G HA2 -0.304 nan 3.960 nan 0.000 0.216 58 G HA3 -0.304 nan 3.960 nan 0.000 0.216 58 G C 1.302 176.180 174.900 -0.036 0.000 1.186 58 G CA 1.857 46.925 45.100 -0.054 0.000 0.779 58 G HN -0.553 7.678 8.290 -0.097 0.000 0.543 59 V N 3.133 123.033 119.914 -0.024 0.000 2.287 59 V HA -0.441 nan 4.120 nan 0.000 0.248 59 V C 2.354 178.479 176.094 0.052 0.000 1.053 59 V CA 4.063 66.391 62.300 0.047 0.000 1.027 59 V CB -0.599 31.326 31.823 0.171 0.000 0.646 59 V HN -0.291 7.872 8.190 -0.044 0.000 0.447 60 V N -1.500 118.390 119.914 -0.041 0.000 2.295 60 V HA -0.504 nan 4.120 nan 0.000 0.246 60 V C 1.975 178.061 176.094 -0.013 0.000 1.049 60 V CA 4.981 67.266 62.300 -0.023 0.000 1.024 60 V CB -1.251 30.469 31.823 -0.172 0.000 0.648 60 V HN -0.032 8.057 8.190 -0.169 0.000 0.447 61 T N 2.075 116.605 114.554 -0.039 0.000 2.684 61 T HA -0.363 nan 4.350 nan 0.000 0.267 61 T C 1.958 176.655 174.700 -0.005 0.000 1.036 61 T CA 5.076 67.159 62.100 -0.028 0.000 1.148 61 T CB -0.609 68.236 68.868 -0.040 0.000 0.863 61 T HN -0.072 8.128 8.240 -0.067 0.000 0.436 62 D N 0.726 121.127 120.400 0.002 0.000 2.219 62 D HA -0.098 nan 4.640 nan 0.000 0.205 62 D C 2.199 178.516 176.300 0.028 0.000 0.970 62 D CA 2.893 56.898 54.000 0.010 0.000 0.851 62 D CB -0.564 40.239 40.800 0.006 0.000 0.943 62 D HN 0.118 8.484 8.370 -0.006 0.000 0.488 63 G N -0.539 108.294 108.800 0.054 0.000 2.394 63 G HA2 -0.194 nan 3.960 nan 0.000 0.215 63 G HA3 -0.194 nan 3.960 nan 0.000 0.215 63 G C 1.848 176.851 174.900 0.171 0.000 1.165 63 G CA 1.673 46.833 45.100 0.100 0.000 0.784 63 G HN 0.039 8.246 8.290 0.049 0.113 0.535 64 M N 1.997 121.670 119.600 0.122 0.000 2.279 64 M HA -0.309 nan 4.480 nan 0.000 0.264 64 M C 2.201 178.578 176.300 0.128 0.000 1.062 64 M CA 3.464 58.846 55.300 0.136 0.000 1.099 64 M CB 0.004 32.593 32.600 -0.017 0.000 1.394 64 M HN 0.116 8.445 8.290 0.064 0.000 0.426 65 A N -2.309 120.545 122.820 0.057 0.000 2.119 65 A HA -0.020 nan 4.320 nan 0.000 0.216 65 A C 0.765 178.343 177.584 -0.009 0.000 1.152 65 A CA 1.941 53.988 52.037 0.017 0.000 0.708 65 A CB -0.722 18.279 19.000 0.002 0.000 0.805 65 A HN -0.293 7.777 8.150 0.046 0.108 0.460 66 S N -2.566 113.127 115.700 -0.012 0.000 2.603 66 S HA 0.000 nan 4.470 nan 0.000 0.220 66 S C -0.749 173.736 174.600 -0.191 0.000 0.967 66 S CA 0.469 58.626 58.200 -0.072 0.000 0.920 66 S CB 0.279 63.450 63.200 -0.047 0.000 0.773 66 S HN -0.466 7.685 8.310 0.035 0.181 0.529 67 G N -0.677 107.941 108.800 -0.304 0.000 2.846 67 G HA2 -0.390 nan 3.960 nan 0.000 0.660 67 G HA3 -0.390 nan 3.960 nan 0.000 0.660 67 G C -0.161 174.108 174.900 -1.052 0.000 1.464 67 G CA -0.270 44.490 45.100 -0.567 0.000 0.891 67 G HN -0.993 7.155 8.290 -0.148 0.053 0.552 68 L N 0.387 121.028 121.223 -0.970 0.000 2.012 68 L HA -0.368 nan 4.340 nan 0.000 0.210 68 L C 1.157 177.830 176.870 -0.328 0.000 1.073 68 L CA 3.060 57.489 54.840 -0.684 0.000 0.748 68 L CB -0.145 41.784 42.059 -0.217 0.000 0.891 68 L HN 0.414 8.255 8.230 -0.649 0.000 0.431 69 D N -2.745 117.516 120.400 -0.231 0.000 2.149 69 D HA -0.346 nan 4.640 nan 0.000 0.194 69 D C 0.482 176.716 176.300 -0.111 0.000 1.001 69 D CA 2.465 56.389 54.000 -0.128 0.000 0.849 69 D CB -1.000 39.737 40.800 -0.105 0.000 0.939 69 D HN 0.234 8.462 8.370 -0.237 0.000 0.449 70 K N -1.573 118.732 120.400 -0.157 0.000 2.520 70 K HA 0.134 nan 4.320 nan 0.000 0.205 70 K C -0.985 175.568 176.600 -0.078 0.000 1.035 70 K CA -1.155 55.072 56.287 -0.100 0.000 1.188 70 K CB -0.403 32.037 32.500 -0.100 0.000 0.894 70 K HN -0.701 7.393 8.250 -0.236 0.014 0.497 71 D N -1.598 118.759 120.400 -0.071 0.000 2.983 71 D HA -0.390 nan 4.640 nan 0.000 0.225 71 D C -0.797 175.575 176.300 0.120 0.000 1.174 71 D CA 1.554 55.581 54.000 0.046 0.000 0.831 71 D CB -1.650 39.211 40.800 0.102 0.000 1.104 71 D HN 0.072 8.210 8.370 -0.101 0.171 0.421 72 Y N -8.142 112.159 120.300 0.003 0.000 3.168 72 Y HA -0.540 nan 4.550 nan 0.000 0.207 72 Y C -1.875 174.014 175.900 -0.019 0.000 1.280 72 Y CA 1.641 59.725 58.100 -0.026 0.000 1.235 72 Y CB -2.483 35.956 38.460 -0.035 0.000 1.370 72 Y HN -0.048 7.975 8.280 -0.372 0.034 0.537 73 L N -2.243 119.001 121.223 0.036 0.000 2.472 73 L HA 0.207 nan 4.340 nan 0.000 0.260 73 L C -1.481 175.366 176.870 -0.039 0.000 0.963 73 L CA -1.496 53.334 54.840 -0.017 0.000 0.829 73 L CB 4.503 46.487 42.059 -0.125 0.000 1.348 73 L HN -0.645 7.572 8.230 -0.022 0.000 0.408 74 K N 5.010 125.393 120.400 -0.030 0.000 2.379 74 K HA 0.171 nan 4.320 nan 0.000 0.284 74 K C -1.844 174.736 176.600 -0.033 0.000 1.044 74 K CA -2.271 54.002 56.287 -0.024 0.000 0.974 74 K CB 0.530 33.025 32.500 -0.009 0.000 0.962 74 K HN 0.436 8.675 8.250 -0.019 0.000 0.474 75 P HA -0.064 nan 4.420 nan 0.000 0.265 75 P C -1.164 176.136 177.300 -0.000 0.000 1.193 75 P CA 0.778 63.873 63.100 -0.009 0.000 0.765 75 P CB 0.153 31.850 31.700 -0.005 0.000 0.823 76 D N -0.744 119.664 120.400 0.013 0.000 2.723 76 D HA -0.309 nan 4.640 nan 0.000 0.236 76 D C -1.077 175.233 176.300 0.015 0.000 1.138 76 D CA 1.246 55.258 54.000 0.021 0.000 0.676 76 D CB -0.497 40.314 40.800 0.018 0.000 1.069 76 D HN 0.145 8.528 8.370 0.021 0.000 0.430 77 D N -1.077 119.327 120.400 0.008 0.000 2.338 77 D HA 0.061 nan 4.640 nan 0.000 0.255 77 D C 1.392 177.705 176.300 0.022 0.000 1.237 77 D CA -0.324 53.681 54.000 0.008 0.000 0.883 77 D CB 0.694 41.490 40.800 -0.006 0.000 1.087 77 D HN -0.623 7.728 8.370 -0.003 0.017 0.485 78 S N 7.414 123.128 115.700 0.023 0.000 2.419 78 S HA -0.210 nan 4.470 nan 0.000 0.235 78 S C 1.138 175.758 174.600 0.033 0.000 1.019 78 S CA 2.425 60.642 58.200 0.028 0.000 0.982 78 S CB 0.055 63.269 63.200 0.023 0.000 0.789 78 S HN 0.268 8.589 8.310 0.019 0.000 0.490 79 R N -0.881 119.639 120.500 0.033 0.000 2.189 79 R HA -0.057 nan 4.340 nan 0.000 0.218 79 R C -0.315 176.015 176.300 0.050 0.000 1.074 79 R CA 0.867 56.993 56.100 0.043 0.000 0.991 79 R CB 0.469 30.794 30.300 0.043 0.000 0.883 79 R HN -0.645 7.767 8.270 0.029 -0.124 0.457 80 V N 0.067 120.006 119.914 0.042 0.000 2.439 80 V HA -0.115 nan 4.120 nan 0.000 0.271 80 V C -0.053 176.053 176.094 0.019 0.000 1.040 80 V CA 0.914 63.232 62.300 0.030 0.000 1.002 80 V CB -0.588 31.251 31.823 0.026 0.000 1.000 80 V HN -0.808 7.370 8.190 0.037 0.034 0.477 81 I N 6.443 126.987 120.570 -0.044 0.000 2.406 81 I HA -0.152 nan 4.170 nan 0.000 0.249 81 I C -0.869 175.170 176.117 -0.129 0.000 1.122 81 I CA 1.743 62.976 61.300 -0.112 0.000 1.431 81 I CB 0.786 38.652 38.000 -0.224 0.000 1.087 81 I HN -0.006 8.167 8.210 -0.061 0.000 0.424 82 A N -5.786 116.971 122.820 -0.105 0.000 2.599 82 A HA 0.306 nan 4.320 nan 0.000 0.294 82 A C -3.330 174.321 177.584 0.111 0.000 1.055 82 A CA 0.035 52.071 52.037 -0.002 0.000 0.683 82 A CB 2.131 21.117 19.000 -0.024 0.000 1.278 82 A HN -0.755 7.320 8.150 -0.125 0.000 0.412 83 H N -3.703 115.436 119.070 0.115 0.000 3.068 83 H HA 0.679 nan 4.556 nan 0.000 0.342 83 H C -1.036 174.410 175.328 0.197 0.000 1.284 83 H CA -0.993 55.137 56.048 0.136 0.000 1.181 83 H CB 2.246 32.027 29.762 0.032 0.000 1.898 83 H HN -0.020 8.176 8.280 -0.140 0.000 0.540 84 T N -3.291 111.428 114.554 0.274 0.000 2.888 84 T HA 0.229 nan 4.350 nan 0.000 0.283 84 T C -0.222 174.630 174.700 0.253 0.000 1.013 84 T CA -1.493 60.714 62.100 0.179 0.000 0.938 84 T CB 1.832 70.828 68.868 0.214 0.000 1.298 84 T HN 0.082 8.559 8.240 0.395 0.000 0.580 85 K N -0.571 119.944 120.400 0.192 0.000 2.118 85 K HA 0.028 nan 4.320 nan 0.000 0.240 85 K C -0.890 175.848 176.600 0.230 0.000 1.035 85 K CA -1.207 55.203 56.287 0.205 0.000 0.899 85 K CB 0.560 33.146 32.500 0.143 0.000 1.085 85 K HN 0.046 8.660 8.250 0.140 -0.280 0.498 86 L N 0.431 121.788 121.223 0.222 0.000 2.265 86 L HA 0.290 nan 4.340 nan 0.000 0.288 86 L C -0.784 176.209 176.870 0.205 0.000 1.058 86 L CA -0.447 54.542 54.840 0.247 0.000 0.809 86 L CB 0.845 43.072 42.059 0.279 0.000 1.179 86 L HN -0.288 8.213 8.230 0.198 -0.153 0.429 87 I N 0.920 121.623 120.570 0.222 0.000 2.797 87 I HA 0.771 nan 4.170 nan 0.000 0.307 87 I C -1.307 174.936 176.117 0.211 0.000 1.033 87 I CA -2.715 58.703 61.300 0.196 0.000 1.071 87 I CB 3.252 41.379 38.000 0.212 0.000 1.255 87 I HN 0.932 9.197 8.210 0.263 0.102 0.445 88 G N -0.933 107.913 108.800 0.077 0.000 2.552 88 G HA2 0.517 nan 3.960 nan 0.000 0.318 88 G HA3 0.517 nan 3.960 nan 0.000 0.318 88 G C -0.879 173.808 174.900 -0.354 0.000 1.240 88 G CA -2.208 42.818 45.100 -0.123 0.000 1.002 88 G HN -0.167 8.412 8.290 0.066 -0.249 0.493 89 S N 0.385 115.707 115.700 -0.630 0.000 2.560 89 S HA -0.278 nan 4.470 nan 0.000 0.284 89 S C 1.326 175.822 174.600 -0.175 0.000 1.327 89 S CA 1.135 59.019 58.200 -0.526 0.000 1.055 89 S CB -0.240 62.729 63.200 -0.385 0.000 0.868 89 S HN -0.226 7.768 8.310 -0.527 0.000 0.506 90 G N 4.905 113.665 108.800 -0.067 0.000 2.189 90 G HA2 -0.357 nan 3.960 nan 0.000 0.267 90 G HA3 -0.357 nan 3.960 nan 0.000 0.267 90 G C -0.460 174.445 174.900 0.009 0.000 0.975 90 G CA 0.500 45.592 45.100 -0.014 0.000 0.644 90 G HN 0.087 8.355 8.290 -0.037 0.000 0.537 91 E N -0.328 119.887 120.200 0.024 0.000 2.302 91 E HA 0.277 nan 4.350 nan 0.000 0.255 91 E C -1.636 175.011 176.600 0.078 0.000 1.099 91 E CA -0.968 55.461 56.400 0.048 0.000 0.929 91 E CB 1.810 31.542 29.700 0.054 0.000 1.203 91 E HN -0.410 7.886 8.360 0.009 0.069 0.459 92 K N -0.709 119.732 120.400 0.068 0.000 2.551 92 K HA 0.456 nan 4.320 nan 0.000 0.269 92 K C -2.226 174.407 176.600 0.056 0.000 0.949 92 K CA -0.817 55.507 56.287 0.061 0.000 0.849 92 K CB 2.817 35.336 32.500 0.031 0.000 1.411 92 K HN -0.269 8.016 8.250 0.059 0.000 0.432 93 D N 1.653 122.082 120.400 0.048 0.000 2.639 93 D HA 0.284 nan 4.640 nan 0.000 0.271 93 D C -2.424 173.876 176.300 -0.001 0.000 1.254 93 D CA -0.433 53.588 54.000 0.035 0.000 0.810 93 D CB 3.044 43.886 40.800 0.069 0.000 1.351 93 D HN 0.202 8.598 8.370 0.044 0.000 0.427 94 S N -0.793 114.897 115.700 -0.018 0.000 2.579 94 S HA 0.834 nan 4.470 nan 0.000 0.272 94 S C -2.255 172.321 174.600 -0.039 0.000 1.141 94 S CA -0.942 57.222 58.200 -0.060 0.000 0.843 94 S CB 3.683 66.834 63.200 -0.082 0.000 1.122 94 S HN -0.065 8.241 8.310 -0.006 0.000 0.468 95 V N 0.752 120.638 119.914 -0.046 0.000 2.733 95 V HA 0.414 nan 4.120 nan 0.000 0.306 95 V C -2.098 174.011 176.094 0.025 0.000 1.084 95 V CA -0.990 61.321 62.300 0.017 0.000 0.905 95 V CB 4.418 36.298 31.823 0.094 0.000 1.010 95 V HN 0.471 8.600 8.190 -0.101 0.000 0.424 96 T N 9.797 124.368 114.554 0.029 0.000 2.792 96 T HA 0.846 nan 4.350 nan 0.000 0.280 96 T C -1.394 173.367 174.700 0.102 0.000 0.990 96 T CA -0.885 61.194 62.100 -0.036 0.000 0.960 96 T CB 0.620 69.441 68.868 -0.079 0.000 0.939 96 T HN -0.098 8.160 8.240 0.030 0.000 0.439 97 F N 2.064 122.040 119.950 0.043 0.000 2.603 97 F HA 0.420 nan 4.527 nan 0.000 0.317 97 F C -1.946 173.887 175.800 0.055 0.000 1.066 97 F CA -3.231 54.800 58.000 0.053 0.000 0.941 97 F CB 2.614 41.660 39.000 0.077 0.000 1.291 97 F HN 0.770 8.837 8.300 -0.389 0.000 0.472 98 D N 0.587 121.148 120.400 0.268 0.000 2.348 98 D HA 0.051 nan 4.640 nan 0.000 0.253 98 D C 1.434 177.872 176.300 0.230 0.000 1.161 98 D CA 0.427 54.518 54.000 0.152 0.000 0.876 98 D CB -0.197 40.671 40.800 0.114 0.000 1.160 98 D HN 0.010 8.560 8.370 0.301 0.000 0.459 99 V N 4.887 124.865 119.914 0.107 0.000 3.078 99 V HA -0.281 nan 4.120 nan 0.000 0.265 99 V C 1.711 177.858 176.094 0.089 0.000 1.122 99 V CA 3.065 65.428 62.300 0.104 0.000 1.141 99 V CB -0.776 31.055 31.823 0.013 0.000 0.735 99 V HN 0.326 8.538 8.190 0.037 0.000 0.498 100 S N 0.195 115.943 115.700 0.079 0.000 2.474 100 S HA -0.151 nan 4.470 nan 0.000 0.235 100 S C 0.938 175.577 174.600 0.066 0.000 0.997 100 S CA 2.497 60.734 58.200 0.062 0.000 0.949 100 S CB -0.152 63.079 63.200 0.052 0.000 0.766 100 S HN 0.308 8.627 8.310 0.077 0.037 0.517 101 K N -1.165 119.284 120.400 0.081 0.000 2.487 101 K HA -0.089 nan 4.320 nan 0.000 0.192 101 K C -0.373 176.240 176.600 0.023 0.000 1.027 101 K CA 0.372 56.691 56.287 0.053 0.000 1.054 101 K CB 0.301 32.828 32.500 0.045 0.000 0.824 101 K HN -0.626 7.653 8.250 0.120 0.043 0.510 102 L N -1.272 119.957 121.223 0.009 0.000 2.309 102 L HA 0.150 nan 4.340 nan 0.000 0.282 102 L C -0.810 176.123 176.870 0.104 0.000 1.036 102 L CA -0.944 53.879 54.840 -0.029 0.000 0.806 102 L CB 0.771 42.729 42.059 -0.170 0.000 1.220 102 L HN -0.691 7.492 8.230 0.040 0.072 0.429 103 K N 3.047 123.584 120.400 0.228 0.000 2.118 103 K HA 0.207 nan 4.320 nan 0.000 0.254 103 K C -0.404 176.297 176.600 0.168 0.000 0.961 103 K CA -1.094 55.291 56.287 0.164 0.000 0.876 103 K CB 2.394 34.978 32.500 0.141 0.000 1.077 103 K HN 0.459 8.961 8.250 0.421 0.000 0.440 104 E N 3.011 123.270 120.200 0.099 0.000 2.373 104 E HA -0.138 nan 4.350 nan 0.000 0.267 104 E C 0.740 177.377 176.600 0.062 0.000 1.032 104 E CA 0.960 57.407 56.400 0.079 0.000 0.889 104 E CB 0.202 29.932 29.700 0.049 0.000 0.984 104 E HN 0.309 8.715 8.360 0.078 0.000 0.425 105 G N 5.395 114.227 108.800 0.052 0.000 2.175 105 G HA2 -0.462 nan 3.960 nan 0.000 0.265 105 G HA3 -0.462 nan 3.960 nan 0.000 0.265 105 G C -0.639 174.248 174.900 -0.022 0.000 0.979 105 G CA 0.351 45.462 45.100 0.017 0.000 0.663 105 G HN 0.720 9.049 8.290 0.065 0.000 0.533 106 E N -0.557 119.620 120.200 -0.038 0.000 2.250 106 E HA 0.115 nan 4.350 nan 0.000 0.269 106 E C -1.123 175.249 176.600 -0.380 0.000 1.018 106 E CA -1.231 55.042 56.400 -0.212 0.000 0.873 106 E CB 1.451 31.008 29.700 -0.239 0.000 1.134 106 E HN -0.534 7.799 8.360 0.049 0.056 0.403 107 Q N 1.571 121.082 119.800 -0.482 0.000 2.290 107 Q HA 0.324 nan 4.340 nan 0.000 0.259 107 Q C -0.851 174.805 176.000 -0.574 0.000 0.941 107 Q CA -0.791 54.794 55.803 -0.365 0.000 0.912 107 Q CB 1.623 30.251 28.738 -0.183 0.000 1.244 107 Q HN 0.301 8.310 8.270 -0.436 0.000 0.441 108 Y N 2.486 122.793 120.300 0.012 0.000 2.485 108 Y HA 0.723 nan 4.550 nan 0.000 0.345 108 Y C -0.961 174.958 175.900 0.030 0.000 0.998 108 Y CA -2.061 56.047 58.100 0.012 0.000 1.059 108 Y CB 3.154 41.612 38.460 -0.002 0.000 1.234 108 Y HN 0.348 8.656 8.280 0.048 0.000 0.461 109 M N 1.318 121.045 119.600 0.211 0.000 2.464 109 M HA 0.628 nan 4.480 nan 0.000 0.308 109 M C -1.667 174.722 176.300 0.148 0.000 1.127 109 M CA -1.978 53.436 55.300 0.191 0.000 0.913 109 M CB 3.652 36.367 32.600 0.191 0.000 1.689 109 M HN 0.863 9.301 8.290 0.246 0.000 0.445 110 S N 0.660 116.396 115.700 0.061 0.000 2.532 110 S HA 0.974 nan 4.470 nan 0.000 0.301 110 S C -1.356 173.222 174.600 -0.037 0.000 1.083 110 S CA -1.384 56.603 58.200 -0.356 0.000 1.025 110 S CB 2.369 65.315 63.200 -0.423 0.000 1.056 110 S HN 0.764 9.156 8.310 0.136 0.000 0.494 111 F N -4.547 115.293 119.950 -0.183 0.000 2.807 111 F HA 0.641 nan 4.527 nan 0.000 0.316 111 F C -2.562 173.308 175.800 0.118 0.000 1.162 111 F CA -1.293 56.737 58.000 0.050 0.000 0.910 111 F CB 1.792 40.796 39.000 0.006 0.000 1.314 111 F HN 0.539 8.189 8.300 -1.084 0.000 0.454 112 C N 1.522 121.033 119.300 0.353 0.000 2.298 112 C HA 0.532 nan 4.460 nan 0.000 0.323 112 C C -0.138 175.060 174.990 0.346 0.000 1.284 112 C CA -1.692 57.507 59.018 0.302 0.000 1.577 112 C CB 1.562 29.441 27.740 0.232 0.000 2.249 112 C HN 0.140 8.600 8.230 0.384 0.000 0.497 113 T N 3.905 118.636 114.554 0.296 0.000 3.148 113 T HA 0.025 nan 4.350 nan 0.000 0.253 113 T C 0.291 174.982 174.700 -0.016 0.000 1.134 113 T CA -0.333 61.895 62.100 0.213 0.000 1.051 113 T CB -0.439 68.571 68.868 0.235 0.000 0.959 113 T HN -0.147 8.446 8.240 0.248 -0.203 0.525 114 F N 5.399 125.226 119.950 -0.206 0.000 2.572 114 F HA 0.057 nan 4.527 nan 0.000 0.370 114 F C -1.506 173.911 175.800 -0.639 0.000 1.103 114 F CA -2.352 55.234 58.000 -0.689 0.000 1.286 114 F CB 1.243 39.833 39.000 -0.683 0.000 1.105 114 F HN -0.930 7.447 8.300 0.226 0.058 0.583 115 P HA -0.231 nan 4.420 nan 0.000 0.261 115 P C -0.580 176.649 177.300 -0.118 0.000 1.183 115 P CA 0.874 63.684 63.100 -0.483 0.000 0.761 115 P CB -0.724 30.638 31.700 -0.563 0.000 0.785 116 G N 4.185 112.985 108.800 0.001 0.000 2.253 116 G HA2 -0.443 nan 3.960 nan 0.000 0.251 116 G HA3 -0.443 nan 3.960 nan 0.000 0.251 116 G C 0.989 176.028 174.900 0.231 0.000 0.998 116 G CA 0.699 45.870 45.100 0.118 0.000 0.621 116 G HN 0.627 8.890 8.290 -0.046 0.000 0.524 117 H N 2.353 121.461 119.070 0.064 0.000 2.428 117 H HA -0.175 nan 4.556 nan 0.000 0.296 117 H C 1.716 177.052 175.328 0.014 0.000 1.062 117 H CA 2.156 58.232 56.048 0.048 0.000 1.350 117 H CB 0.253 30.080 29.762 0.108 0.000 1.403 117 H HN -0.102 8.276 8.280 0.307 0.087 0.533 118 S N 0.110 115.905 115.700 0.159 0.000 2.420 118 S HA -0.329 nan 4.470 nan 0.000 0.237 118 S C 0.730 175.359 174.600 0.048 0.000 1.023 118 S CA 2.581 60.848 58.200 0.112 0.000 0.991 118 S CB -0.492 62.744 63.200 0.060 0.000 0.792 118 S HN 0.209 8.620 8.310 0.168 0.000 0.488 119 A N -0.520 122.314 122.820 0.023 0.000 2.067 119 A HA -0.066 nan 4.320 nan 0.000 0.217 119 A C 0.485 178.069 177.584 0.000 0.000 1.156 119 A CA 2.029 54.069 52.037 0.004 0.000 0.683 119 A CB 0.360 19.359 19.000 -0.001 0.000 0.808 119 A HN -0.175 7.957 8.150 0.034 0.039 0.455 120 L N -5.311 115.900 121.223 -0.020 0.000 2.467 120 L HA 0.089 nan 4.340 nan 0.000 0.213 120 L C 1.081 177.920 176.870 -0.052 0.000 1.053 120 L CA 0.848 55.661 54.840 -0.045 0.000 0.847 120 L CB 0.922 42.926 42.059 -0.092 0.000 1.075 120 L HN -0.766 7.423 8.230 -0.024 0.026 0.479 121 M N 0.603 120.145 119.600 -0.097 0.000 3.117 121 M HA 0.069 nan 4.480 nan 0.000 0.292 121 M C -2.032 174.355 176.300 0.145 0.000 1.357 121 M CA 0.184 55.396 55.300 -0.146 0.000 1.463 121 M CB -0.949 31.324 32.600 -0.545 0.000 1.105 121 M HN -0.228 8.010 8.290 -0.088 0.000 0.553 122 K N -0.803 119.724 120.400 0.212 0.000 2.502 122 K HA 0.699 nan 4.320 nan 0.000 0.257 122 K C -1.704 175.032 176.600 0.227 0.000 0.938 122 K CA -1.393 55.042 56.287 0.247 0.000 0.819 122 K CB 3.155 35.747 32.500 0.153 0.000 1.333 122 K HN -0.444 7.872 8.250 0.170 0.036 0.434 123 G N 0.112 109.040 108.800 0.214 0.000 2.660 123 G HA2 0.448 nan 3.960 nan 0.000 0.290 123 G HA3 0.448 nan 3.960 nan 0.000 0.290 123 G C -2.462 172.530 174.900 0.153 0.000 1.432 123 G CA 0.151 45.357 45.100 0.177 0.000 0.807 123 G HN 0.340 8.763 8.290 0.221 0.000 0.485 124 T N -1.878 112.755 114.554 0.132 0.000 2.907 124 T HA 0.624 nan 4.350 nan 0.000 0.284 124 T C -1.559 173.228 174.700 0.145 0.000 1.004 124 T CA -2.172 60.003 62.100 0.126 0.000 1.063 124 T CB 1.475 70.399 68.868 0.093 0.000 0.992 124 T HN 0.367 8.682 8.240 0.125 0.000 0.483 125 L N 2.691 124.015 121.223 0.167 0.000 2.345 125 L HA 0.528 nan 4.340 nan 0.000 0.274 125 L C -1.279 175.683 176.870 0.153 0.000 0.999 125 L CA -0.812 54.121 54.840 0.155 0.000 0.849 125 L CB 2.410 44.570 42.059 0.168 0.000 1.220 125 L HN -0.169 8.174 8.230 0.188 0.000 0.422 126 T N 9.283 123.889 114.554 0.086 0.000 2.781 126 T HA 0.291 nan 4.350 nan 0.000 0.305 126 T C -1.119 173.595 174.700 0.023 0.000 1.001 126 T CA -0.637 61.510 62.100 0.079 0.000 0.950 126 T CB -0.227 68.674 68.868 0.056 0.000 0.955 126 T HN 0.521 8.797 8.240 0.060 0.000 0.471 127 L N 8.236 129.487 121.223 0.046 0.000 2.410 127 L HA 0.287 nan 4.340 nan 0.000 0.273 127 L C -1.349 175.529 176.870 0.013 0.000 1.152 127 L CA 0.532 55.370 54.840 -0.003 0.000 0.855 127 L CB 0.639 42.715 42.059 0.029 0.000 1.129 127 L HN 0.488 8.794 8.230 0.127 0.000 0.463 128 K N 0.000 120.394 120.400 -0.010 0.000 2.780 128 K HA 0.000 nan 4.320 nan 0.000 0.191 128 K CA 0.000 56.289 56.287 0.003 0.000 0.838 128 K CB 0.000 32.500 32.500 0.000 0.000 1.064 128 K HN 0.000 8.229 8.250 -0.035 0.000 0.543