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_F 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 0.000 177.527 177.584 -0.094 0.000 1.274 1 A CA 0.000 51.992 52.037 -0.076 0.000 0.836 1 A CB 0.000 18.938 19.000 -0.104 0.000 0.831 2 E N 0.166 120.301 120.200 -0.108 0.000 2.104 2 E HA 0.081 nan 4.350 nan 0.000 0.278 2 E C 0.380 176.862 176.600 -0.198 0.000 1.127 2 E CA -0.024 56.311 56.400 -0.109 0.000 0.897 2 E CB -0.217 29.431 29.700 -0.087 0.000 1.043 2 E HN 0.395 8.692 8.360 -0.105 0.000 0.410 3 c N 4.750 123.230 118.600 -0.199 0.000 4.165 3 c HA -0.369 nan 4.570 nan 0.000 0.299 3 c C -1.299 172.146 174.090 -1.076 0.000 1.445 3 c CA 0.335 56.430 56.329 -0.390 0.000 2.029 3 c CB -3.001 39.368 42.510 -0.234 0.000 1.288 3 c HN 0.821 8.996 8.230 -0.090 0.000 0.752 4 S N -3.277 111.852 115.700 -0.951 0.000 2.570 4 S HA 0.668 nan 4.470 nan 0.000 0.270 4 S C -1.899 172.405 174.600 -0.492 0.000 1.149 4 S CA -0.666 56.973 58.200 -0.936 0.000 0.837 4 S CB 3.135 66.031 63.200 -0.505 0.000 1.124 4 S HN -0.757 7.205 8.310 -0.540 0.024 0.465 5 V N -0.040 119.689 119.914 -0.307 0.000 3.078 5 V HA 0.410 nan 4.120 nan 0.000 0.311 5 V C -2.556 173.452 176.094 -0.143 0.000 1.138 5 V CA -1.697 60.545 62.300 -0.097 0.000 1.007 5 V CB 4.621 36.502 31.823 0.097 0.000 1.045 5 V HN 0.481 8.447 8.190 -0.374 0.000 0.432 6 D N 5.711 126.051 120.400 -0.099 0.000 2.481 6 D HA 0.711 nan 4.640 nan 0.000 0.246 6 D C -1.847 174.412 176.300 -0.069 0.000 1.109 6 D CA -0.373 53.570 54.000 -0.094 0.000 0.845 6 D CB 1.832 42.592 40.800 -0.067 0.000 1.160 6 D HN 0.046 8.377 8.370 -0.065 0.000 0.534 7 I N 4.009 124.528 120.570 -0.085 0.000 2.646 7 I HA 0.362 nan 4.170 nan 0.000 0.299 7 I C -2.425 173.716 176.117 0.039 0.000 1.036 7 I CA -2.376 58.892 61.300 -0.053 0.000 1.074 7 I CB 3.844 41.730 38.000 -0.190 0.000 1.258 7 I HN 0.791 8.937 8.210 -0.108 0.000 0.430 8 Q N 5.493 125.361 119.800 0.114 0.000 2.337 8 Q HA 0.605 nan 4.340 nan 0.000 0.270 8 Q C -1.378 174.756 176.000 0.223 0.000 1.043 8 Q CA -1.431 54.464 55.803 0.153 0.000 0.794 8 Q CB 4.398 33.201 28.738 0.108 0.000 1.281 8 Q HN 0.062 8.696 8.270 0.116 -0.294 0.446 9 G N 2.632 111.531 108.800 0.165 0.000 2.437 9 G HA2 0.567 nan 3.960 nan 0.000 0.315 9 G HA3 0.567 nan 3.960 nan 0.000 0.315 9 G C -2.343 172.502 174.900 -0.093 0.000 1.210 9 G CA -1.177 43.861 45.100 -0.103 0.000 0.943 9 G HN 0.264 8.664 8.290 0.182 0.000 0.471 10 N N 3.943 122.606 118.700 -0.061 0.000 2.604 10 N HA 0.133 nan 4.740 nan 0.000 0.297 10 N C 0.923 176.503 175.510 0.117 0.000 1.266 10 N CA -1.887 51.204 53.050 0.069 0.000 0.961 10 N CB 1.737 40.259 38.487 0.058 0.000 1.166 10 N HN -0.382 7.915 8.380 -0.140 0.000 0.601 11 D N -2.406 118.076 120.400 0.136 0.000 2.348 11 D HA -0.056 nan 4.640 nan 0.000 0.216 11 D C 0.479 176.792 176.300 0.021 0.000 0.970 11 D CA 2.768 56.827 54.000 0.098 0.000 0.889 11 D CB -0.771 40.078 40.800 0.081 0.000 0.912 11 D HN 0.367 8.817 8.370 0.133 0.000 0.524 12 Q N -2.330 117.470 119.800 -0.000 0.000 2.247 12 Q HA 0.089 nan 4.340 nan 0.000 0.205 12 Q C -0.264 175.681 176.000 -0.093 0.000 0.896 12 Q CA -1.439 54.342 55.803 -0.037 0.000 0.950 12 Q CB -0.350 28.375 28.738 -0.023 0.000 1.054 12 Q HN -0.811 7.607 8.270 0.015 -0.138 0.482 13 M N -1.674 117.852 119.600 -0.123 0.000 2.461 13 M HA -0.511 nan 4.480 nan 0.000 0.203 13 M C -1.581 174.543 176.300 -0.292 0.000 0.428 13 M CA 1.297 56.438 55.300 -0.264 0.000 0.509 13 M CB -1.801 30.572 32.600 -0.378 0.000 1.851 13 M HN -0.662 7.536 8.290 -0.049 0.064 0.834 14 Q N -2.790 116.865 119.800 -0.242 0.000 2.387 14 Q HA 0.300 nan 4.340 nan 0.000 0.273 14 Q C -1.857 174.029 176.000 -0.191 0.000 1.089 14 Q CA -1.722 53.974 55.803 -0.178 0.000 0.824 14 Q CB 3.509 32.210 28.738 -0.062 0.000 1.367 14 Q HN -0.553 7.863 8.270 -0.187 -0.258 0.443 15 F N 0.234 120.134 119.950 -0.082 0.000 2.427 15 F HA 0.220 nan 4.527 nan 0.000 0.346 15 F C 0.465 176.260 175.800 -0.009 0.000 1.120 15 F CA -2.193 55.777 58.000 -0.050 0.000 1.033 15 F CB 1.549 40.550 39.000 0.001 0.000 1.126 15 F HN 0.282 8.623 8.300 0.068 0.000 0.462 16 N N 3.661 122.500 118.700 0.232 0.000 2.223 16 N HA -0.205 nan 4.740 nan 0.000 0.185 16 N C -0.061 175.508 175.510 0.098 0.000 1.016 16 N CA 1.427 54.551 53.050 0.123 0.000 0.863 16 N CB 0.253 38.794 38.487 0.089 0.000 0.983 16 N HN -0.091 8.456 8.380 0.277 0.000 0.429 17 T N 0.290 114.896 114.554 0.086 0.000 2.824 17 T HA 0.147 nan 4.350 nan 0.000 0.282 17 T C -1.019 173.725 174.700 0.074 0.000 0.993 17 T CA -0.954 61.182 62.100 0.060 0.000 0.967 17 T CB 0.947 69.834 68.868 0.031 0.000 0.960 17 T HN -0.244 8.043 8.240 0.080 0.000 0.441 18 N N 5.725 124.474 118.700 0.082 0.000 2.416 18 N HA 0.075 nan 4.740 nan 0.000 0.267 18 N C -2.195 173.360 175.510 0.075 0.000 1.294 18 N CA -0.713 52.394 53.050 0.095 0.000 0.891 18 N CB 0.239 38.787 38.487 0.103 0.000 1.238 18 N HN 0.253 8.677 8.380 0.072 0.000 0.508 19 A N -1.484 121.376 122.820 0.067 0.000 2.500 19 A HA 0.334 nan 4.320 nan 0.000 0.291 19 A C -2.061 175.560 177.584 0.062 0.000 1.048 19 A CA 0.484 52.557 52.037 0.061 0.000 0.791 19 A CB 1.840 20.870 19.000 0.049 0.000 1.309 19 A HN -0.752 7.368 8.150 0.064 0.068 0.397 20 I N 3.121 123.730 120.570 0.064 0.000 2.509 20 I HA 0.303 nan 4.170 nan 0.000 0.293 20 I C -1.377 174.746 176.117 0.009 0.000 1.020 20 I CA -1.257 60.075 61.300 0.054 0.000 1.088 20 I CB 4.480 42.531 38.000 0.084 0.000 1.267 20 I HN 0.696 8.840 8.210 0.067 0.106 0.430 21 T N 7.880 122.433 114.554 -0.003 0.000 2.792 21 T HA 0.499 nan 4.350 nan 0.000 0.280 21 T C -1.004 173.641 174.700 -0.091 0.000 0.990 21 T CA -0.879 61.206 62.100 -0.024 0.000 0.960 21 T CB 0.884 69.764 68.868 0.019 0.000 0.939 21 T HN -0.215 8.046 8.240 0.035 0.000 0.439 22 V N 7.528 127.335 119.914 -0.177 0.000 2.483 22 V HA 0.252 nan 4.120 nan 0.000 0.295 22 V C -1.656 174.414 176.094 -0.041 0.000 1.035 22 V CA -1.403 60.748 62.300 -0.250 0.000 0.896 22 V CB 2.277 33.828 31.823 -0.454 0.000 0.986 22 V HN 0.977 9.091 8.190 -0.128 0.000 0.447 23 D N 3.828 124.258 120.400 0.049 0.000 2.175 23 D HA 0.255 nan 4.640 nan 0.000 0.248 23 D C 0.887 177.214 176.300 0.045 0.000 1.047 23 D CA -1.586 52.443 54.000 0.049 0.000 0.883 23 D CB 2.126 42.963 40.800 0.062 0.000 1.180 23 D HN 0.335 8.782 8.370 0.129 0.000 0.438 24 K N 4.847 125.266 120.400 0.031 0.000 2.442 24 K HA -0.272 nan 4.320 nan 0.000 0.198 24 K C 1.164 177.779 176.600 0.026 0.000 1.044 24 K CA 2.757 59.060 56.287 0.028 0.000 0.948 24 K CB -0.046 32.469 32.500 0.024 0.000 0.762 24 K HN 0.398 8.664 8.250 0.028 0.000 0.472 25 S N -1.806 113.910 115.700 0.026 0.000 2.515 25 S HA -0.076 nan 4.470 nan 0.000 0.231 25 S C 0.292 174.901 174.600 0.015 0.000 0.987 25 S CA 1.663 59.873 58.200 0.017 0.000 0.936 25 S CB -0.158 63.051 63.200 0.015 0.000 0.766 25 S HN -0.077 8.514 8.310 0.030 -0.263 0.528 26 c N 1.701 120.320 118.600 0.031 0.000 2.499 26 c HA 0.054 nan 4.570 nan 0.000 0.386 26 c C 0.104 174.199 174.090 0.010 0.000 1.293 26 c CA 0.522 56.865 56.329 0.024 0.000 1.884 26 c CB 0.204 42.769 42.510 0.091 0.000 2.509 26 c HN -0.368 7.835 8.230 0.046 0.054 0.566 27 K N 2.527 122.918 120.400 -0.014 0.000 2.211 27 K HA -0.012 nan 4.320 nan 0.000 0.201 27 K C -0.586 175.993 176.600 -0.035 0.000 1.052 27 K CA 1.576 57.854 56.287 -0.015 0.000 0.973 27 K CB 0.598 33.087 32.500 -0.018 0.000 0.766 27 K HN 0.371 8.606 8.250 -0.025 0.000 0.466 28 Q N -4.179 115.576 119.800 -0.075 0.000 2.372 28 Q HA 0.373 nan 4.340 nan 0.000 0.273 28 Q C -1.303 174.566 176.000 -0.218 0.000 1.078 28 Q CA -1.443 54.270 55.803 -0.151 0.000 0.806 28 Q CB 3.329 31.980 28.738 -0.145 0.000 1.332 28 Q HN -0.680 7.546 8.270 -0.073 0.000 0.435 29 F N 3.644 123.209 119.950 -0.641 0.000 2.520 29 F HA 0.355 nan 4.527 nan 0.000 0.322 29 F C -2.047 173.321 175.800 -0.721 0.000 1.103 29 F CA -1.405 56.190 58.000 -0.674 0.000 0.926 29 F CB 4.226 42.766 39.000 -0.768 0.000 1.154 29 F HN 0.752 8.661 8.300 -0.652 0.000 0.453 30 T N 8.110 122.231 114.554 -0.721 0.000 2.797 30 T HA 0.549 nan 4.350 nan 0.000 0.279 30 T C -1.813 172.659 174.700 -0.380 0.000 0.991 30 T CA -0.585 61.252 62.100 -0.439 0.000 0.979 30 T CB 1.142 69.788 68.868 -0.370 0.000 0.943 30 T HN 0.109 7.686 8.240 -1.105 0.000 0.444 31 V N 5.362 125.114 119.914 -0.270 0.000 2.483 31 V HA 0.504 nan 4.120 nan 0.000 0.295 31 V C -1.395 174.521 176.094 -0.296 0.000 1.035 31 V CA -1.582 60.485 62.300 -0.388 0.000 0.896 31 V CB 1.463 32.768 31.823 -0.863 0.000 0.986 31 V HN 0.624 8.696 8.190 -0.198 0.000 0.447 32 N N 5.242 123.794 118.700 -0.247 0.000 2.483 32 N HA 0.684 nan 4.740 nan 0.000 0.267 32 N C -2.470 172.968 175.510 -0.119 0.000 0.998 32 N CA -0.462 52.497 53.050 -0.152 0.000 0.918 32 N CB 2.620 41.034 38.487 -0.121 0.000 1.215 32 N HN 0.074 8.300 8.380 -0.257 0.000 0.500 33 L N 5.441 126.627 121.223 -0.062 0.000 2.329 33 L HA 0.818 nan 4.340 nan 0.000 0.279 33 L C -2.696 174.217 176.870 0.071 0.000 1.014 33 L CA -1.757 53.092 54.840 0.014 0.000 0.814 33 L CB 3.360 45.463 42.059 0.073 0.000 1.257 33 L HN 0.702 8.904 8.230 -0.047 0.000 0.424 34 S N 4.892 120.654 115.700 0.103 0.000 2.542 34 S HA 0.683 nan 4.470 nan 0.000 0.293 34 S C -1.948 172.781 174.600 0.215 0.000 1.089 34 S CA -1.632 56.645 58.200 0.129 0.000 0.961 34 S CB 2.789 66.040 63.200 0.085 0.000 1.062 34 S HN 0.506 8.875 8.310 0.099 0.000 0.483 35 H N 2.973 122.110 119.070 0.111 0.000 2.691 35 H HA 0.561 nan 4.556 nan 0.000 0.281 35 H C -2.371 173.009 175.328 0.085 0.000 1.121 35 H CA -3.313 52.817 56.048 0.137 0.000 1.254 35 H CB 0.990 30.833 29.762 0.136 0.000 1.390 35 H HN 0.437 8.860 8.280 0.239 0.000 0.491 36 P HA -0.064 nan 4.420 nan 0.000 0.266 36 P C -1.064 176.386 177.300 0.250 0.000 1.195 36 P CA 0.718 63.941 63.100 0.205 0.000 0.768 36 P CB 0.556 32.340 31.700 0.140 0.000 0.838 37 G N 0.874 109.731 108.800 0.096 0.000 2.325 37 G HA2 -0.153 nan 3.960 nan 0.000 0.285 37 G HA3 -0.153 nan 3.960 nan 0.000 0.285 37 G C -1.949 172.934 174.900 -0.029 0.000 1.303 37 G CA -0.190 44.942 45.100 0.052 0.000 0.970 37 G HN -0.332 7.992 8.290 0.056 0.000 0.490 38 N N -1.309 117.368 118.700 -0.039 0.000 2.211 38 N HA 0.141 nan 4.740 nan 0.000 0.216 38 N C -0.182 175.281 175.510 -0.078 0.000 1.240 38 N CA -0.254 52.764 53.050 -0.054 0.000 0.895 38 N CB 1.998 40.469 38.487 -0.025 0.000 1.102 38 N HN -0.143 8.511 8.380 -0.012 -0.281 0.498 39 L N 2.772 123.947 121.223 -0.080 0.000 2.380 39 L HA 0.304 nan 4.340 nan 0.000 0.273 39 L C -1.490 175.297 176.870 -0.138 0.000 1.138 39 L CA -1.779 53.014 54.840 -0.078 0.000 0.832 39 L CB -0.508 41.529 42.059 -0.037 0.000 1.124 39 L HN -0.687 7.867 8.230 -0.054 -0.356 0.454 40 P HA 0.026 nan 4.420 nan 0.000 0.273 40 P C 0.250 177.500 177.300 -0.083 0.000 1.250 40 P CA -0.911 62.138 63.100 -0.085 0.000 0.793 40 P CB 0.777 32.459 31.700 -0.030 0.000 1.011 41 K N 0.710 121.082 120.400 -0.047 0.000 2.103 41 K HA -0.399 nan 4.320 nan 0.000 0.207 41 K C 1.203 177.862 176.600 0.097 0.000 1.048 41 K CA 3.834 60.123 56.287 0.004 0.000 0.930 41 K CB -0.206 32.326 32.500 0.053 0.000 0.716 41 K HN 0.641 8.868 8.250 -0.037 0.000 0.444 42 N N -5.563 113.218 118.700 0.134 0.000 2.457 42 N HA -0.122 nan 4.740 nan 0.000 0.180 42 N C 1.171 176.872 175.510 0.319 0.000 1.050 42 N CA 2.046 55.248 53.050 0.255 0.000 0.906 42 N CB -0.721 37.859 38.487 0.156 0.000 0.968 42 N HN -0.081 8.328 8.380 0.078 0.018 0.445 43 V N -8.999 111.001 119.914 0.143 0.000 3.484 43 V HA 0.364 nan 4.120 nan 0.000 0.252 43 V C 0.126 176.150 176.094 -0.117 0.000 1.282 43 V CA 0.409 62.792 62.300 0.139 0.000 1.104 43 V CB 1.436 33.303 31.823 0.073 0.000 0.868 43 V HN -0.692 7.492 8.190 0.044 0.032 0.457 44 M N 1.234 120.623 119.600 -0.352 0.000 3.320 44 M HA 0.390 nan 4.480 nan 0.000 0.414 44 M C -1.494 174.364 176.300 -0.736 0.000 1.553 44 M CA -1.962 53.040 55.300 -0.496 0.000 0.742 44 M CB 0.832 33.338 32.600 -0.156 0.000 1.434 44 M HN 0.353 8.500 8.290 -0.237 0.000 0.505 45 G N -0.049 108.090 108.800 -1.102 0.000 2.398 45 G HA2 -0.018 nan 3.960 nan 0.000 0.246 45 G HA3 -0.018 nan 3.960 nan 0.000 0.246 45 G C -0.771 173.840 174.900 -0.482 0.000 1.289 45 G CA -0.006 44.772 45.100 -0.537 0.000 0.869 45 G HN -0.489 6.870 8.290 -1.552 0.000 0.543 46 H N 3.801 122.873 119.070 0.003 0.000 2.768 46 H HA 0.413 nan 4.556 nan 0.000 0.371 46 H C -1.437 173.998 175.328 0.178 0.000 1.151 46 H CA -1.796 54.269 56.048 0.028 0.000 1.165 46 H CB 3.984 33.690 29.762 -0.093 0.000 1.722 46 H HN 0.001 8.349 8.280 0.112 0.000 0.543 47 N N -0.193 118.733 118.700 0.378 0.000 2.853 47 N HA 0.412 nan 4.740 nan 0.000 0.258 47 N C -2.129 173.658 175.510 0.462 0.000 1.444 47 N CA -1.132 52.139 53.050 0.370 0.000 0.837 47 N CB 2.731 41.398 38.487 0.299 0.000 1.489 47 N HN -0.226 8.371 8.380 0.363 0.000 0.529 48 W N 0.466 121.874 121.300 0.179 0.000 2.538 48 W HA 0.239 nan 4.660 nan 0.000 0.322 48 W C -2.240 174.234 176.519 -0.074 0.000 1.028 48 W CA -0.785 56.602 57.345 0.070 0.000 1.228 48 W CB 1.964 31.421 29.460 -0.004 0.000 1.356 48 W HN 0.247 8.704 8.180 0.461 0.000 0.452 49 V N 8.217 127.685 119.914 -0.743 0.000 2.823 49 V HA 0.798 nan 4.120 nan 0.000 0.312 49 V C -2.498 172.799 176.094 -1.328 0.000 1.072 49 V CA -1.925 59.868 62.300 -0.845 0.000 0.937 49 V CB 3.506 34.815 31.823 -0.856 0.000 1.013 49 V HN 0.923 8.534 8.190 -0.964 0.000 0.430 50 L N 4.915 125.637 121.223 -0.835 0.000 2.408 50 L HA 0.860 nan 4.340 nan 0.000 0.268 50 L C -2.560 174.183 176.870 -0.211 0.000 0.986 50 L CA -0.966 53.508 54.840 -0.609 0.000 0.820 50 L CB 3.445 45.126 42.059 -0.630 0.000 1.303 50 L HN -0.014 7.903 8.230 -0.521 0.000 0.411 51 S N 3.866 119.588 115.700 0.037 0.000 2.727 51 S HA 0.506 nan 4.470 nan 0.000 0.278 51 S C -1.443 173.294 174.600 0.228 0.000 1.186 51 S CA -1.204 57.088 58.200 0.153 0.000 0.836 51 S CB 2.543 65.860 63.200 0.196 0.000 1.186 51 S HN 0.438 8.800 8.310 0.087 0.000 0.499 52 T N -4.967 109.667 114.554 0.134 0.000 2.828 52 T HA 0.273 nan 4.350 nan 0.000 0.290 52 T C 0.997 175.676 174.700 -0.034 0.000 1.019 52 T CA -1.057 61.021 62.100 -0.037 0.000 1.031 52 T CB 1.053 69.844 68.868 -0.130 0.000 1.001 52 T HN 0.347 8.653 8.240 0.109 0.000 0.531 53 A N 1.712 124.471 122.820 -0.102 0.000 1.917 53 A HA -0.390 nan 4.320 nan 0.000 0.219 53 A C 1.206 178.738 177.584 -0.087 0.000 1.182 53 A CA 3.233 55.217 52.037 -0.087 0.000 0.633 53 A CB -0.683 18.258 19.000 -0.099 0.000 0.819 53 A HN 0.455 8.395 8.150 -0.180 0.102 0.448 54 A N -3.930 118.839 122.820 -0.086 0.000 1.940 54 A HA -0.208 nan 4.320 nan 0.000 0.219 54 A C 1.019 178.569 177.584 -0.058 0.000 1.176 54 A CA 2.637 54.633 52.037 -0.069 0.000 0.631 54 A CB -0.548 18.414 19.000 -0.062 0.000 0.814 54 A HN 0.266 8.353 8.150 -0.105 0.000 0.446 55 D N -2.527 117.849 120.400 -0.041 0.000 2.354 55 D HA 0.144 nan 4.640 nan 0.000 0.209 55 D C 1.381 177.655 176.300 -0.045 0.000 1.015 55 D CA 1.021 55.008 54.000 -0.022 0.000 0.867 55 D CB 0.355 41.166 40.800 0.019 0.000 0.933 55 D HN -0.707 7.538 8.370 -0.035 0.104 0.520 56 M N 0.864 120.397 119.600 -0.111 0.000 2.082 56 M HA -0.532 nan 4.480 nan 0.000 0.258 56 M C 0.836 176.937 176.300 -0.332 0.000 1.071 56 M CA 4.989 60.088 55.300 -0.336 0.000 1.103 56 M CB 0.086 32.395 32.600 -0.485 0.000 1.307 56 M HN -0.534 7.701 8.290 -0.092 0.000 0.409 57 Q N -2.413 117.254 119.800 -0.222 0.000 2.437 57 Q HA -0.228 nan 4.340 nan 0.000 0.210 57 Q C 1.790 177.729 176.000 -0.101 0.000 0.972 57 Q CA 2.091 57.795 55.803 -0.166 0.000 0.903 57 Q CB -0.932 27.732 28.738 -0.123 0.000 0.967 57 Q HN 0.310 8.469 8.270 -0.185 0.000 0.486 58 G N -1.561 107.195 108.800 -0.074 0.000 2.417 58 G HA2 -0.257 nan 3.960 nan 0.000 0.212 58 G HA3 -0.257 nan 3.960 nan 0.000 0.212 58 G C 1.085 175.978 174.900 -0.012 0.000 1.187 58 G CA 1.545 46.624 45.100 -0.035 0.000 0.804 58 G HN -0.579 7.509 8.290 -0.083 0.153 0.534 59 V N 3.505 123.425 119.914 0.009 0.000 2.287 59 V HA -0.443 nan 4.120 nan 0.000 0.248 59 V C 2.251 178.397 176.094 0.087 0.000 1.053 59 V CA 4.126 66.475 62.300 0.081 0.000 1.027 59 V CB -0.831 31.122 31.823 0.217 0.000 0.646 59 V HN -0.112 8.074 8.190 -0.007 0.000 0.447 60 V N -1.923 118.000 119.914 0.014 0.000 2.252 60 V HA -0.536 nan 4.120 nan 0.000 0.249 60 V C 1.905 178.004 176.094 0.009 0.000 1.056 60 V CA 5.226 67.527 62.300 0.002 0.000 1.022 60 V CB -1.082 30.653 31.823 -0.147 0.000 0.641 60 V HN 0.473 8.614 8.190 -0.082 0.000 0.445 61 T N 1.801 116.345 114.554 -0.016 0.000 2.708 61 T HA -0.330 nan 4.350 nan 0.000 0.266 61 T C 1.705 176.411 174.700 0.010 0.000 1.037 61 T CA 4.934 67.028 62.100 -0.010 0.000 1.146 61 T CB -0.659 68.195 68.868 -0.023 0.000 0.865 61 T HN -0.577 7.641 8.240 -0.037 0.000 0.435 62 D N 1.206 121.614 120.400 0.015 0.000 2.144 62 D HA -0.207 nan 4.640 nan 0.000 0.199 62 D C 2.262 178.584 176.300 0.037 0.000 0.984 62 D CA 3.500 57.511 54.000 0.018 0.000 0.834 62 D CB -0.474 40.334 40.800 0.013 0.000 0.955 62 D HN -0.061 8.315 8.370 0.010 0.000 0.465 63 G N -0.307 108.532 108.800 0.064 0.000 2.459 63 G HA2 -0.346 nan 3.960 nan 0.000 0.217 63 G HA3 -0.346 nan 3.960 nan 0.000 0.217 63 G C 1.547 176.559 174.900 0.187 0.000 1.183 63 G CA 1.857 47.024 45.100 0.112 0.000 0.776 63 G HN 0.210 8.526 8.290 0.061 0.011 0.552 64 M N 3.148 122.830 119.600 0.136 0.000 2.082 64 M HA -0.401 nan 4.480 nan 0.000 0.258 64 M C 1.865 178.249 176.300 0.141 0.000 1.071 64 M CA 3.362 58.739 55.300 0.128 0.000 1.103 64 M CB 0.027 32.629 32.600 0.003 0.000 1.307 64 M HN -0.232 8.107 8.290 0.080 0.000 0.409 65 A N -3.078 119.778 122.820 0.060 0.000 2.225 65 A HA -0.149 nan 4.320 nan 0.000 0.215 65 A C 0.985 178.569 177.584 0.001 0.000 1.164 65 A CA 2.164 54.216 52.037 0.025 0.000 0.710 65 A CB -0.820 18.185 19.000 0.009 0.000 0.780 65 A HN -0.119 8.058 8.150 0.045 0.000 0.473 66 S N -3.662 112.032 115.700 -0.009 0.000 2.524 66 S HA 0.050 nan 4.470 nan 0.000 0.216 66 S C -0.585 173.906 174.600 -0.182 0.000 0.987 66 S CA 0.522 58.678 58.200 -0.073 0.000 0.909 66 S CB 0.776 63.939 63.200 -0.062 0.000 0.781 66 S HN -0.609 7.541 8.310 0.035 0.181 0.521 67 G N -0.565 108.065 108.800 -0.283 0.000 2.787 67 G HA2 -0.344 nan 3.960 nan 0.000 0.685 67 G HA3 -0.344 nan 3.960 nan 0.000 0.685 67 G C -0.153 174.137 174.900 -1.018 0.000 1.437 67 G CA -0.341 44.449 45.100 -0.516 0.000 0.872 67 G HN -0.670 7.542 8.290 -0.130 0.000 0.566 68 L N 1.270 121.921 121.223 -0.953 0.000 2.043 68 L HA -0.312 nan 4.340 nan 0.000 0.212 68 L C 0.880 177.545 176.870 -0.342 0.000 1.075 68 L CA 3.071 57.507 54.840 -0.672 0.000 0.752 68 L CB -0.067 41.902 42.059 -0.150 0.000 0.891 68 L HN 0.443 8.320 8.230 -0.590 0.000 0.432 69 D N -3.340 116.916 120.400 -0.240 0.000 2.133 69 D HA -0.319 nan 4.640 nan 0.000 0.195 69 D C 0.589 176.806 176.300 -0.137 0.000 0.997 69 D CA 2.615 56.532 54.000 -0.139 0.000 0.840 69 D CB -0.723 40.013 40.800 -0.106 0.000 0.947 69 D HN 0.181 8.408 8.370 -0.238 0.000 0.452 70 K N -1.555 118.725 120.400 -0.200 0.000 2.684 70 K HA 0.196 nan 4.320 nan 0.000 0.215 70 K C -0.959 175.553 176.600 -0.147 0.000 1.073 70 K CA -1.524 54.676 56.287 -0.145 0.000 1.197 70 K CB -0.867 31.554 32.500 -0.132 0.000 0.955 70 K HN -0.601 7.364 8.250 -0.282 0.115 0.473 71 D N -0.361 119.953 120.400 -0.144 0.000 2.739 71 D HA -0.399 nan 4.640 nan 0.000 0.230 71 D C -0.801 175.528 176.300 0.048 0.000 1.167 71 D CA 1.665 55.648 54.000 -0.027 0.000 0.640 71 D CB -1.754 39.087 40.800 0.068 0.000 1.045 71 D HN -0.000 8.107 8.370 -0.156 0.169 0.421 72 Y N -8.782 111.519 120.300 0.002 0.000 3.491 72 Y HA -0.543 nan 4.550 nan 0.000 0.215 72 Y C -1.636 174.255 175.900 -0.014 0.000 1.219 72 Y CA 1.761 59.847 58.100 -0.024 0.000 1.485 72 Y CB -2.358 36.088 38.460 -0.022 0.000 1.450 72 Y HN -0.405 7.490 8.280 -0.582 0.035 0.603 73 L N -3.181 118.057 121.223 0.025 0.000 2.434 73 L HA 0.222 nan 4.340 nan 0.000 0.260 73 L C -1.374 175.470 176.870 -0.043 0.000 0.983 73 L CA -1.568 53.265 54.840 -0.011 0.000 0.820 73 L CB 4.623 46.618 42.059 -0.108 0.000 1.361 73 L HN -0.283 7.900 8.230 -0.048 0.019 0.410 74 K N 3.340 123.722 120.400 -0.030 0.000 2.322 74 K HA 0.240 nan 4.320 nan 0.000 0.283 74 K C -1.704 174.869 176.600 -0.044 0.000 1.042 74 K CA -2.390 53.879 56.287 -0.030 0.000 0.958 74 K CB 0.489 32.982 32.500 -0.013 0.000 0.984 74 K HN 0.423 8.664 8.250 -0.015 0.000 0.473 75 P HA -0.113 nan 4.420 nan 0.000 0.267 75 P C -1.222 176.070 177.300 -0.013 0.000 1.200 75 P CA 0.689 63.773 63.100 -0.025 0.000 0.772 75 P CB 0.237 31.927 31.700 -0.016 0.000 0.855 76 D N -1.653 118.747 120.400 -0.002 0.000 3.059 76 D HA -0.352 nan 4.640 nan 0.000 0.220 76 D C -0.866 175.438 176.300 0.006 0.000 1.169 76 D CA 1.414 55.419 54.000 0.008 0.000 0.902 76 D CB -0.877 39.928 40.800 0.008 0.000 1.116 76 D HN 0.211 8.583 8.370 0.003 0.000 0.417 77 D N 0.246 120.645 120.400 -0.003 0.000 2.398 77 D HA 0.002 nan 4.640 nan 0.000 0.250 77 D C 1.193 177.501 176.300 0.015 0.000 1.287 77 D CA -0.282 53.719 54.000 0.002 0.000 0.992 77 D CB -0.199 40.595 40.800 -0.011 0.000 1.071 77 D HN -0.626 7.675 8.370 -0.016 0.060 0.514 78 S N 5.623 121.336 115.700 0.020 0.000 2.584 78 S HA -0.140 nan 4.470 nan 0.000 0.240 78 S C 0.956 175.576 174.600 0.033 0.000 0.975 78 S CA 2.203 60.420 58.200 0.028 0.000 0.949 78 S CB -0.259 62.956 63.200 0.025 0.000 0.761 78 S HN -0.025 8.295 8.310 0.017 0.000 0.536 79 R N -0.087 120.433 120.500 0.033 0.000 2.193 79 R HA -0.018 nan 4.340 nan 0.000 0.213 79 R C -0.144 176.185 176.300 0.048 0.000 1.055 79 R CA 0.788 56.914 56.100 0.043 0.000 0.995 79 R CB 0.613 30.940 30.300 0.044 0.000 0.893 79 R HN -0.670 7.681 8.270 0.028 -0.064 0.459 80 V N 0.167 120.103 119.914 0.036 0.000 2.455 80 V HA -0.054 nan 4.120 nan 0.000 0.273 80 V C 0.089 176.195 176.094 0.021 0.000 1.045 80 V CA 1.173 63.486 62.300 0.022 0.000 0.976 80 V CB -0.254 31.578 31.823 0.016 0.000 0.993 80 V HN -0.601 7.559 8.190 0.033 0.050 0.475 81 I N 6.729 127.279 120.570 -0.034 0.000 2.235 81 I HA -0.109 nan 4.170 nan 0.000 0.241 81 I C -0.736 175.335 176.117 -0.077 0.000 1.085 81 I CA 2.826 64.077 61.300 -0.081 0.000 1.378 81 I CB 0.703 38.580 38.000 -0.205 0.000 1.076 81 I HN 0.324 8.499 8.210 -0.059 0.000 0.415 82 A N -5.561 117.191 122.820 -0.113 0.000 2.606 82 A HA 0.392 nan 4.320 nan 0.000 0.293 82 A C -3.255 174.405 177.584 0.128 0.000 1.082 82 A CA -0.483 51.558 52.037 0.007 0.000 0.685 82 A CB 2.392 21.363 19.000 -0.049 0.000 1.284 82 A HN -0.731 7.318 8.150 -0.169 0.000 0.408 83 H N -4.504 114.641 119.070 0.124 0.000 3.085 83 H HA 0.623 nan 4.556 nan 0.000 0.356 83 H C -0.700 174.748 175.328 0.200 0.000 1.178 83 H CA -1.273 54.855 56.048 0.134 0.000 1.214 83 H CB 1.924 31.707 29.762 0.037 0.000 1.881 83 H HN -0.086 8.149 8.280 -0.076 0.000 0.538 84 T N -1.939 112.785 114.554 0.283 0.000 2.771 84 T HA 0.190 nan 4.350 nan 0.000 0.290 84 T C -0.281 174.575 174.700 0.260 0.000 1.005 84 T CA -1.375 60.829 62.100 0.174 0.000 0.944 84 T CB 0.759 69.752 68.868 0.208 0.000 1.147 84 T HN 0.484 8.968 8.240 0.407 0.000 0.534 85 K N -0.631 119.886 120.400 0.196 0.000 2.087 85 K HA 0.271 nan 4.320 nan 0.000 0.255 85 K C -1.030 175.700 176.600 0.216 0.000 0.988 85 K CA -1.771 54.644 56.287 0.214 0.000 0.915 85 K CB 0.984 33.569 32.500 0.141 0.000 1.043 85 K HN -0.139 8.416 8.250 0.139 -0.221 0.457 86 L N 1.903 123.255 121.223 0.215 0.000 2.418 86 L HA 0.002 nan 4.340 nan 0.000 0.274 86 L C -0.225 176.759 176.870 0.190 0.000 1.135 86 L CA 0.442 55.421 54.840 0.231 0.000 0.870 86 L CB 0.609 42.825 42.059 0.262 0.000 1.154 86 L HN -0.243 8.391 8.230 0.198 -0.286 0.462 87 I N 1.735 122.428 120.570 0.205 0.000 2.863 87 I HA 0.500 nan 4.170 nan 0.000 0.311 87 I C -1.673 174.547 176.117 0.172 0.000 1.026 87 I CA -2.261 59.142 61.300 0.171 0.000 1.077 87 I CB 3.465 41.575 38.000 0.184 0.000 1.262 87 I HN 0.848 9.205 8.210 0.245 0.000 0.461 88 G N -0.783 108.051 108.800 0.056 0.000 2.820 88 G HA2 0.429 nan 3.960 nan 0.000 0.291 88 G HA3 0.429 nan 3.960 nan 0.000 0.291 88 G C -0.965 173.711 174.900 -0.372 0.000 1.323 88 G CA -2.422 42.600 45.100 -0.129 0.000 1.055 88 G HN -0.130 8.333 8.290 0.046 -0.146 0.520 89 S N 1.655 116.947 115.700 -0.680 0.000 2.544 89 S HA -0.390 nan 4.470 nan 0.000 0.290 89 S C 0.681 175.169 174.600 -0.187 0.000 1.276 89 S CA 2.347 60.229 58.200 -0.530 0.000 1.075 89 S CB -0.112 62.843 63.200 -0.407 0.000 0.849 89 S HN -0.435 7.497 8.310 -0.629 0.000 0.494 90 G N 6.373 115.124 108.800 -0.083 0.000 2.258 90 G HA2 -0.310 nan 3.960 nan 0.000 0.233 90 G HA3 -0.310 nan 3.960 nan 0.000 0.233 90 G C -0.436 174.468 174.900 0.005 0.000 1.006 90 G CA -0.170 44.916 45.100 -0.024 0.000 0.620 90 G HN 0.648 8.905 8.290 -0.055 0.000 0.511 91 E N 1.033 121.240 120.200 0.012 0.000 2.373 91 E HA 0.083 nan 4.350 nan 0.000 0.263 91 E C -1.676 174.969 176.600 0.075 0.000 1.073 91 E CA 0.007 56.433 56.400 0.042 0.000 0.894 91 E CB 1.157 30.887 29.700 0.050 0.000 1.008 91 E HN -0.519 7.746 8.360 -0.019 0.083 0.420 92 K N 1.514 121.951 120.400 0.060 0.000 2.422 92 K HA 0.575 nan 4.320 nan 0.000 0.251 92 K C -1.992 174.638 176.600 0.050 0.000 0.933 92 K CA -1.178 55.143 56.287 0.056 0.000 0.798 92 K CB 2.486 35.005 32.500 0.032 0.000 1.238 92 K HN -0.224 8.054 8.250 0.048 0.000 0.428 93 D N 4.345 124.773 120.400 0.047 0.000 2.717 93 D HA 0.275 nan 4.640 nan 0.000 0.223 93 D C -2.215 174.090 176.300 0.008 0.000 1.240 93 D CA 0.345 54.367 54.000 0.036 0.000 0.801 93 D CB 3.231 44.072 40.800 0.068 0.000 1.556 93 D HN 0.225 8.624 8.370 0.048 0.000 0.462 94 S N 1.441 117.132 115.700 -0.015 0.000 2.667 94 S HA 0.986 nan 4.470 nan 0.000 0.292 94 S C -2.363 172.212 174.600 -0.041 0.000 1.126 94 S CA -1.494 56.675 58.200 -0.053 0.000 0.881 94 S CB 3.456 66.612 63.200 -0.074 0.000 1.132 94 S HN -0.073 8.231 8.310 -0.009 0.000 0.492 95 V N 0.043 119.925 119.914 -0.053 0.000 2.817 95 V HA 0.283 nan 4.120 nan 0.000 0.303 95 V C -2.190 173.914 176.094 0.017 0.000 1.151 95 V CA -0.486 61.815 62.300 0.000 0.000 0.929 95 V CB 4.301 36.152 31.823 0.047 0.000 1.030 95 V HN 0.298 8.430 8.190 -0.096 0.000 0.427 96 T N 9.379 123.939 114.554 0.011 0.000 2.823 96 T HA 0.862 nan 4.350 nan 0.000 0.279 96 T C -1.327 173.414 174.700 0.070 0.000 0.998 96 T CA -1.010 61.056 62.100 -0.058 0.000 0.994 96 T CB 0.664 69.471 68.868 -0.102 0.000 0.960 96 T HN -0.111 8.138 8.240 0.015 0.000 0.448 97 F N 1.162 121.129 119.950 0.028 0.000 2.613 97 F HA 0.454 nan 4.527 nan 0.000 0.314 97 F C -2.011 173.815 175.800 0.043 0.000 1.075 97 F CA -2.934 55.090 58.000 0.039 0.000 0.945 97 F CB 2.710 41.748 39.000 0.064 0.000 1.310 97 F HN 0.293 8.261 8.300 -0.554 0.000 0.467 98 D N 1.248 121.767 120.400 0.198 0.000 2.343 98 D HA 0.043 nan 4.640 nan 0.000 0.255 98 D C 1.300 177.700 176.300 0.166 0.000 1.187 98 D CA 1.276 55.338 54.000 0.104 0.000 0.875 98 D CB 0.062 40.915 40.800 0.090 0.000 1.136 98 D HN -0.006 8.520 8.370 0.259 0.000 0.469 99 V N 6.274 126.230 119.914 0.069 0.000 2.720 99 V HA -0.384 nan 4.120 nan 0.000 0.256 99 V C 1.520 177.659 176.094 0.074 0.000 1.082 99 V CA 3.506 65.858 62.300 0.087 0.000 1.101 99 V CB -0.549 31.294 31.823 0.034 0.000 0.693 99 V HN 0.419 8.501 8.190 0.004 0.110 0.479 100 S N 0.528 116.267 115.700 0.064 0.000 2.392 100 S HA -0.308 nan 4.470 nan 0.000 0.232 100 S C 1.256 175.891 174.600 0.059 0.000 1.041 100 S CA 3.003 61.236 58.200 0.054 0.000 1.026 100 S CB -0.028 63.202 63.200 0.049 0.000 0.845 100 S HN 0.180 8.493 8.310 0.058 0.032 0.465 101 K N -1.688 118.755 120.400 0.073 0.000 2.574 101 K HA -0.168 nan 4.320 nan 0.000 0.193 101 K C -0.270 176.342 176.600 0.020 0.000 1.035 101 K CA 0.862 57.183 56.287 0.056 0.000 0.982 101 K CB 0.278 32.817 32.500 0.065 0.000 0.795 101 K HN -0.608 7.677 8.250 0.102 0.026 0.491 102 L N -0.149 121.071 121.223 -0.006 0.000 2.294 102 L HA 0.153 nan 4.340 nan 0.000 0.283 102 L C -0.875 176.053 176.870 0.097 0.000 1.015 102 L CA -1.270 53.523 54.840 -0.078 0.000 0.831 102 L CB 0.478 42.386 42.059 -0.252 0.000 1.217 102 L HN -0.460 7.699 8.230 0.024 0.086 0.420 103 K N 4.822 125.383 120.400 0.269 0.000 2.363 103 K HA -0.115 nan 4.320 nan 0.000 0.289 103 K C -0.786 175.952 176.600 0.229 0.000 1.063 103 K CA -0.175 56.243 56.287 0.219 0.000 0.967 103 K CB 0.218 32.827 32.500 0.182 0.000 0.987 103 K HN 0.347 8.857 8.250 0.434 0.000 0.473 104 E N 4.533 124.813 120.200 0.134 0.000 2.265 104 E HA -0.191 nan 4.350 nan 0.000 0.272 104 E C 0.238 176.883 176.600 0.075 0.000 1.067 104 E CA 0.808 57.270 56.400 0.104 0.000 0.900 104 E CB -0.071 29.669 29.700 0.067 0.000 1.017 104 E HN 0.398 8.820 8.360 0.104 0.000 0.431 105 G N 4.550 113.388 108.800 0.064 0.000 2.164 105 G HA2 -0.201 nan 3.960 nan 0.000 0.154 105 G HA3 -0.201 nan 3.960 nan 0.000 0.154 105 G C -1.143 173.748 174.900 -0.015 0.000 1.014 105 G CA -0.475 44.639 45.100 0.023 0.000 0.683 105 G HN 0.188 8.526 8.290 0.081 0.000 0.500 106 E N -0.502 119.677 120.200 -0.035 0.000 2.369 106 E HA 0.222 nan 4.350 nan 0.000 0.270 106 E C -1.765 174.620 176.600 -0.358 0.000 0.909 106 E CA -1.766 54.505 56.400 -0.214 0.000 0.775 106 E CB 2.768 32.301 29.700 -0.278 0.000 1.270 106 E HN -0.355 8.035 8.360 0.050 0.000 0.445 107 Q N 0.978 120.505 119.800 -0.455 0.000 2.331 107 Q HA 0.305 nan 4.340 nan 0.000 0.257 107 Q C -1.037 174.662 176.000 -0.502 0.000 0.957 107 Q CA -0.782 54.817 55.803 -0.341 0.000 0.923 107 Q CB 0.577 29.202 28.738 -0.189 0.000 1.212 107 Q HN 0.321 8.336 8.270 -0.426 0.000 0.443 108 Y N 4.841 125.135 120.300 -0.009 0.000 2.364 108 Y HA 0.563 nan 4.550 nan 0.000 0.340 108 Y C -1.503 174.393 175.900 -0.006 0.000 0.975 108 Y CA -1.724 56.367 58.100 -0.014 0.000 1.089 108 Y CB 2.373 40.817 38.460 -0.027 0.000 1.192 108 Y HN 0.284 8.585 8.280 0.036 0.000 0.454 109 M N 2.312 122.008 119.600 0.160 0.000 2.436 109 M HA 0.568 nan 4.480 nan 0.000 0.331 109 M C -1.559 174.824 176.300 0.139 0.000 1.135 109 M CA -1.815 53.572 55.300 0.145 0.000 0.987 109 M CB 2.588 35.271 32.600 0.137 0.000 1.687 109 M HN 0.428 8.832 8.290 0.189 0.000 0.445 110 S N 1.675 117.405 115.700 0.049 0.000 2.482 110 S HA 0.826 nan 4.470 nan 0.000 0.303 110 S C -1.865 172.689 174.600 -0.077 0.000 1.091 110 S CA -1.725 56.269 58.200 -0.344 0.000 1.057 110 S CB 1.744 64.791 63.200 -0.254 0.000 1.031 110 S HN 0.246 8.613 8.310 0.095 0.000 0.485 111 F N -0.466 119.298 119.950 -0.309 0.000 2.858 111 F HA 0.547 nan 4.527 nan 0.000 0.319 111 F C -2.614 173.271 175.800 0.143 0.000 1.166 111 F CA -1.487 56.535 58.000 0.038 0.000 0.899 111 F CB 1.502 40.501 39.000 -0.003 0.000 1.332 111 F HN 0.245 7.893 8.300 -1.086 0.000 0.461 112 C N 0.559 120.108 119.300 0.415 0.000 2.358 112 C HA 0.502 nan 4.460 nan 0.000 0.342 112 C C 0.210 175.417 174.990 0.363 0.000 1.234 112 C CA -1.531 57.658 59.018 0.285 0.000 1.969 112 C CB 1.802 29.615 27.740 0.122 0.000 2.346 112 C HN 0.031 8.535 8.230 0.457 0.000 0.525 113 T N 2.936 117.662 114.554 0.286 0.000 3.092 113 T HA 0.202 nan 4.350 nan 0.000 0.258 113 T C 0.150 174.887 174.700 0.062 0.000 1.031 113 T CA -1.292 60.955 62.100 0.245 0.000 0.925 113 T CB 0.287 69.311 68.868 0.260 0.000 1.036 113 T HN 0.075 8.739 8.240 0.239 -0.280 0.544 114 F N 4.810 124.653 119.950 -0.179 0.000 2.538 114 F HA 0.081 nan 4.527 nan 0.000 0.371 114 F C -2.366 173.142 175.800 -0.487 0.000 1.087 114 F CA -2.248 55.385 58.000 -0.612 0.000 1.250 114 F CB 1.689 40.243 39.000 -0.743 0.000 1.110 114 F HN -1.059 7.308 8.300 0.207 0.057 0.570 115 P HA -0.122 nan 4.420 nan 0.000 0.264 115 P C -0.103 177.203 177.300 0.010 0.000 1.183 115 P CA 0.657 63.564 63.100 -0.321 0.000 0.763 115 P CB -0.171 31.268 31.700 -0.435 0.000 0.807 116 G N 4.988 113.833 108.800 0.075 0.000 3.586 116 G HA2 -0.434 nan 3.960 nan 0.000 0.212 116 G HA3 -0.434 nan 3.960 nan 0.000 0.212 116 G C 0.951 175.961 174.900 0.184 0.000 1.411 116 G CA 0.656 45.848 45.100 0.152 0.000 0.898 116 G HN 0.461 8.761 8.290 0.017 0.000 0.575 117 H N 3.963 123.077 119.070 0.074 0.000 2.394 117 H HA -0.451 nan 4.556 nan 0.000 0.297 117 H C 2.017 177.353 175.328 0.013 0.000 1.113 117 H CA 3.018 59.095 56.048 0.048 0.000 1.277 117 H CB 0.001 29.826 29.762 0.105 0.000 1.370 117 H HN -0.359 8.240 8.280 0.681 0.090 0.506 118 S N 0.178 115.972 115.700 0.157 0.000 2.402 118 S HA -0.361 nan 4.470 nan 0.000 0.233 118 S C 0.939 175.560 174.600 0.034 0.000 1.030 118 S CA 2.940 61.200 58.200 0.099 0.000 1.003 118 S CB -0.715 62.506 63.200 0.036 0.000 0.813 118 S HN -0.041 8.374 8.310 0.174 0.000 0.477 119 A N -0.138 122.689 122.820 0.011 0.000 2.014 119 A HA -0.103 nan 4.320 nan 0.000 0.218 119 A C 0.805 178.386 177.584 -0.005 0.000 1.163 119 A CA 2.545 54.578 52.037 -0.007 0.000 0.652 119 A CB -0.049 18.943 19.000 -0.013 0.000 0.808 119 A HN -0.454 7.689 8.150 0.021 0.020 0.449 120 L N -2.690 118.521 121.223 -0.019 0.000 2.130 120 L HA 0.069 nan 4.340 nan 0.000 0.200 120 L C 1.085 177.943 176.870 -0.020 0.000 1.075 120 L CA 1.825 56.642 54.840 -0.038 0.000 0.768 120 L CB 0.459 42.461 42.059 -0.095 0.000 0.933 120 L HN -0.595 7.603 8.230 -0.020 0.020 0.451 121 M N -0.244 119.325 119.600 -0.053 0.000 2.664 121 M HA -0.027 nan 4.480 nan 0.000 0.332 121 M C -1.800 174.640 176.300 0.234 0.000 1.354 121 M CA 0.413 55.688 55.300 -0.042 0.000 1.399 121 M CB -1.210 31.083 32.600 -0.512 0.000 1.224 121 M HN 0.151 8.405 8.290 -0.059 0.000 0.479 122 K N 1.148 121.713 120.400 0.275 0.000 2.548 122 K HA 0.752 nan 4.320 nan 0.000 0.282 122 K C -1.685 175.038 176.600 0.204 0.000 1.006 122 K CA -1.988 54.459 56.287 0.266 0.000 0.892 122 K CB 3.780 36.367 32.500 0.145 0.000 1.499 122 K HN -0.239 8.145 8.250 0.224 0.000 0.433 123 G N -1.901 106.990 108.800 0.152 0.000 2.489 123 G HA2 0.237 nan 3.960 nan 0.000 0.305 123 G HA3 0.237 nan 3.960 nan 0.000 0.305 123 G C -2.047 172.904 174.900 0.085 0.000 1.311 123 G CA 0.624 45.788 45.100 0.107 0.000 0.813 123 G HN 0.024 8.411 8.290 0.161 0.000 0.480 124 T N -2.287 112.313 114.554 0.076 0.000 2.940 124 T HA 0.807 nan 4.350 nan 0.000 0.288 124 T C -1.641 173.109 174.700 0.085 0.000 1.033 124 T CA -2.137 60.008 62.100 0.074 0.000 1.033 124 T CB 2.294 71.197 68.868 0.057 0.000 1.079 124 T HN -0.074 8.211 8.240 0.074 0.000 0.496 125 L N 2.160 123.445 121.223 0.103 0.000 2.415 125 L HA 0.552 nan 4.340 nan 0.000 0.268 125 L C -1.936 174.998 176.870 0.107 0.000 0.984 125 L CA -0.360 54.532 54.840 0.087 0.000 0.853 125 L CB 2.582 44.692 42.059 0.085 0.000 1.215 125 L HN 0.055 8.361 8.230 0.126 0.000 0.419 126 T N 8.081 122.670 114.554 0.058 0.000 2.922 126 T HA 0.401 nan 4.350 nan 0.000 0.285 126 T C -1.479 173.240 174.700 0.031 0.000 1.005 126 T CA -0.459 61.677 62.100 0.060 0.000 1.061 126 T CB 1.674 70.567 68.868 0.041 0.000 1.007 126 T HN 0.518 8.779 8.240 0.035 0.000 0.502 127 L N 1.883 123.136 121.223 0.050 0.000 2.346 127 L HA 0.808 nan 4.340 nan 0.000 0.274 127 L C -1.121 175.767 176.870 0.029 0.000 1.007 127 L CA -0.608 54.249 54.840 0.029 0.000 0.818 127 L CB 2.534 44.627 42.059 0.057 0.000 1.284 127 L HN 0.201 8.473 8.230 0.071 0.000 0.424 128 K N 0.000 120.412 120.400 0.021 0.000 2.780 128 K HA 0.000 nan 4.320 nan 0.000 0.191 128 K CA 0.000 56.301 56.287 0.023 0.000 0.838 128 K CB 0.000 32.514 32.500 0.023 0.000 1.064 128 K HN 0.000 8.258 8.250 0.013 0.000 0.543