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 1ils_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDSQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF 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 0.000 177.545 177.584 -0.066 0.000 1.274 1 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 1 A CB 0.000 18.951 19.000 -0.082 0.000 0.831 2 E N -0.029 120.130 120.200 -0.068 0.000 2.491 2 E HA -0.066 nan 4.350 nan 0.000 0.250 2 E C 0.246 176.774 176.600 -0.120 0.000 1.061 2 E CA 1.082 57.444 56.400 -0.064 0.000 0.942 2 E CB -0.344 29.321 29.700 -0.058 0.000 0.957 2 E HN 0.220 8.541 8.360 -0.065 0.000 0.480 3 c N 5.030 123.583 118.600 -0.079 0.000 4.184 3 c HA -0.347 nan 4.570 nan 0.000 0.295 3 c C -1.313 172.390 174.090 -0.644 0.000 1.477 3 c CA 0.240 56.486 56.329 -0.140 0.000 2.037 3 c CB -2.909 39.540 42.510 -0.101 0.000 1.282 3 c HN 0.907 9.138 8.230 0.002 0.000 0.783 4 S N -2.993 112.310 115.700 -0.661 0.000 2.550 4 S HA 0.668 nan 4.470 nan 0.000 0.270 4 S C -1.984 172.284 174.600 -0.553 0.000 1.145 4 S CA -0.680 57.005 58.200 -0.858 0.000 0.852 4 S CB 3.202 66.103 63.200 -0.498 0.000 1.119 4 S HN -0.646 7.406 8.310 -0.362 0.042 0.465 5 V N 0.480 120.085 119.914 -0.515 0.000 2.925 5 V HA 0.357 nan 4.120 nan 0.000 0.311 5 V C -2.337 173.594 176.094 -0.270 0.000 1.104 5 V CA -1.959 60.193 62.300 -0.247 0.000 0.954 5 V CB 4.520 36.307 31.823 -0.059 0.000 1.022 5 V HN 0.726 8.517 8.190 -0.666 0.000 0.427 6 D N 7.710 127.999 120.400 -0.186 0.000 2.193 6 D HA 0.715 nan 4.640 nan 0.000 0.244 6 D C -1.557 174.650 176.300 -0.155 0.000 1.064 6 D CA -0.552 53.346 54.000 -0.169 0.000 0.845 6 D CB 1.631 42.365 40.800 -0.109 0.000 1.148 6 D HN 0.029 8.317 8.370 -0.137 0.000 0.464 7 S N 2.553 118.145 115.700 -0.180 0.000 2.542 7 S HA 0.534 nan 4.470 nan 0.000 0.293 7 S C -2.195 172.398 174.600 -0.012 0.000 1.089 7 S CA -1.386 56.725 58.200 -0.148 0.000 0.961 7 S CB 2.342 65.328 63.200 -0.356 0.000 1.062 7 S HN 0.566 8.665 8.310 -0.184 0.100 0.483 8 Q N 3.328 123.188 119.800 0.099 0.000 2.356 8 Q HA 0.613 nan 4.340 nan 0.000 0.270 8 Q C -1.438 174.718 176.000 0.260 0.000 1.058 8 Q CA -1.063 54.831 55.803 0.152 0.000 0.802 8 Q CB 4.804 33.602 28.738 0.100 0.000 1.303 8 Q HN 0.706 9.418 8.270 0.117 -0.371 0.444 9 G N 2.342 111.249 108.800 0.179 0.000 2.487 9 G HA2 0.554 nan 3.960 nan 0.000 0.314 9 G HA3 0.554 nan 3.960 nan 0.000 0.314 9 G C -2.366 172.410 174.900 -0.206 0.000 1.267 9 G CA -0.820 44.218 45.100 -0.102 0.000 0.937 9 G HN 0.332 8.727 8.290 0.175 0.000 0.481 10 N N 2.279 120.858 118.700 -0.201 0.000 2.671 10 N HA 0.197 nan 4.740 nan 0.000 0.303 10 N C 0.488 175.987 175.510 -0.017 0.000 1.277 10 N CA -2.076 50.928 53.050 -0.077 0.000 0.933 10 N CB 2.081 40.557 38.487 -0.017 0.000 1.190 10 N HN -0.224 7.994 8.380 -0.269 0.000 0.600 11 D N -2.554 117.881 120.400 0.058 0.000 2.392 11 D HA -0.115 nan 4.640 nan 0.000 0.228 11 D C 0.251 176.548 176.300 -0.005 0.000 1.003 11 D CA 2.597 56.635 54.000 0.063 0.000 0.917 11 D CB -0.780 40.062 40.800 0.071 0.000 0.890 11 D HN 0.381 8.796 8.370 0.074 0.000 0.532 12 Q N -2.511 117.263 119.800 -0.043 0.000 2.175 12 Q HA 0.105 nan 4.340 nan 0.000 0.225 12 Q C -0.504 175.411 176.000 -0.142 0.000 0.837 12 Q CA -1.218 54.542 55.803 -0.071 0.000 1.032 12 Q CB -0.020 28.689 28.738 -0.048 0.000 1.137 12 Q HN -0.172 8.332 8.270 -0.047 -0.262 0.483 13 M N -3.787 115.680 119.600 -0.222 0.000 2.297 13 M HA -0.576 nan 4.480 nan 0.000 0.200 13 M C -1.427 174.644 176.300 -0.381 0.000 0.414 13 M CA 1.510 56.568 55.300 -0.404 0.000 0.449 13 M CB -2.639 29.703 32.600 -0.431 0.000 1.436 13 M HN -0.410 7.716 8.290 -0.156 0.070 0.912 14 Q N -3.347 116.242 119.800 -0.351 0.000 2.394 14 Q HA 0.290 nan 4.340 nan 0.000 0.273 14 Q C -1.617 174.226 176.000 -0.261 0.000 1.089 14 Q CA -1.857 53.802 55.803 -0.239 0.000 0.812 14 Q CB 3.736 32.417 28.738 -0.095 0.000 1.353 14 Q HN -0.802 7.419 8.270 -0.336 -0.152 0.438 15 F N 0.896 120.828 119.950 -0.030 0.000 2.397 15 F HA 0.301 nan 4.527 nan 0.000 0.331 15 F C 0.440 176.272 175.800 0.053 0.000 1.090 15 F CA -1.214 56.806 58.000 0.032 0.000 1.065 15 F CB 1.157 40.271 39.000 0.191 0.000 1.184 15 F HN 0.055 8.383 8.300 0.045 0.000 0.499 16 N N 0.184 119.057 118.700 0.289 0.000 2.396 16 N HA -0.159 nan 4.740 nan 0.000 0.180 16 N C -0.158 175.454 175.510 0.170 0.000 1.028 16 N CA 1.222 54.372 53.050 0.167 0.000 0.893 16 N CB 0.268 38.820 38.487 0.109 0.000 0.967 16 N HN 0.259 8.833 8.380 0.323 0.000 0.440 17 T N -0.628 114.055 114.554 0.216 0.000 2.930 17 T HA 0.257 nan 4.350 nan 0.000 0.290 17 T C -2.095 172.832 174.700 0.379 0.000 1.052 17 T CA -0.868 61.363 62.100 0.220 0.000 1.017 17 T CB 1.465 70.416 68.868 0.140 0.000 1.137 17 T HN -0.225 8.148 8.240 0.251 0.018 0.511 18 N N -0.899 118.010 118.700 0.347 0.000 2.143 18 N HA 0.079 nan 4.740 nan 0.000 0.229 18 N C -2.204 173.492 175.510 0.309 0.000 1.294 18 N CA -0.200 53.060 53.050 0.350 0.000 0.883 18 N CB 1.314 39.904 38.487 0.172 0.000 1.148 18 N HN 0.106 8.640 8.380 0.256 0.000 0.511 19 A N -0.536 122.511 122.820 0.378 0.000 2.437 19 A HA 0.569 nan 4.320 nan 0.000 0.293 19 A C -2.647 175.131 177.584 0.324 0.000 1.038 19 A CA 0.188 52.412 52.037 0.311 0.000 0.708 19 A CB 2.262 21.362 19.000 0.166 0.000 1.251 19 A HN -0.577 7.791 8.150 0.362 0.000 0.409 20 I N 3.264 124.054 120.570 0.367 0.000 2.433 20 I HA 0.198 nan 4.170 nan 0.000 0.292 20 I C -1.147 175.035 176.117 0.108 0.000 1.001 20 I CA -0.965 60.457 61.300 0.204 0.000 1.119 20 I CB 3.481 41.580 38.000 0.165 0.000 1.289 20 I HN 0.681 9.167 8.210 0.461 0.000 0.438 21 T N 7.705 122.288 114.554 0.047 0.000 2.801 21 T HA 0.327 nan 4.350 nan 0.000 0.306 21 T C -0.568 174.062 174.700 -0.117 0.000 1.020 21 T CA -0.549 61.551 62.100 0.001 0.000 0.948 21 T CB -0.216 68.676 68.868 0.040 0.000 0.962 21 T HN 0.247 8.531 8.240 0.073 0.000 0.465 22 V N 8.334 128.089 119.914 -0.266 0.000 2.649 22 V HA 0.021 nan 4.120 nan 0.000 0.292 22 V C -1.191 174.832 176.094 -0.117 0.000 1.055 22 V CA -0.372 61.673 62.300 -0.425 0.000 1.023 22 V CB 1.252 32.731 31.823 -0.574 0.000 0.992 22 V HN 0.765 8.748 8.190 -0.182 0.098 0.480 23 D N 3.340 123.725 120.400 -0.025 0.000 2.163 23 D HA 0.258 nan 4.640 nan 0.000 0.248 23 D C 0.885 177.194 176.300 0.014 0.000 1.035 23 D CA -1.256 52.752 54.000 0.013 0.000 0.872 23 D CB 2.245 43.068 40.800 0.040 0.000 1.183 23 D HN 0.256 8.644 8.370 0.030 0.000 0.445 24 K N 5.506 125.915 120.400 0.015 0.000 2.103 24 K HA -0.271 nan 4.320 nan 0.000 0.207 24 K C 0.989 177.599 176.600 0.017 0.000 1.048 24 K CA 3.218 59.516 56.287 0.017 0.000 0.930 24 K CB -0.050 32.462 32.500 0.021 0.000 0.716 24 K HN 0.698 8.958 8.250 0.016 0.000 0.444 25 S N -2.550 113.160 115.700 0.017 0.000 2.507 25 S HA -0.056 nan 4.470 nan 0.000 0.235 25 S C -0.139 174.467 174.600 0.010 0.000 0.988 25 S CA 1.268 59.475 58.200 0.012 0.000 0.944 25 S CB 0.043 63.250 63.200 0.011 0.000 0.762 25 S HN -0.124 8.197 8.310 0.018 0.000 0.526 26 c N 1.657 120.268 118.600 0.017 0.000 2.585 26 c HA 0.019 nan 4.570 nan 0.000 0.406 26 c C 0.260 174.349 174.090 -0.002 0.000 1.312 26 c CA 1.349 57.686 56.329 0.012 0.000 1.924 26 c CB 0.373 42.915 42.510 0.053 0.000 2.578 26 c HN -0.185 7.881 8.230 0.023 0.178 0.580 27 K N 2.743 123.132 120.400 -0.017 0.000 2.167 27 K HA -0.125 nan 4.320 nan 0.000 0.203 27 K C -1.109 175.467 176.600 -0.040 0.000 1.052 27 K CA 2.263 58.539 56.287 -0.019 0.000 0.956 27 K CB 0.511 32.999 32.500 -0.021 0.000 0.735 27 K HN 0.572 8.809 8.250 -0.022 0.000 0.451 28 Q N -3.955 115.800 119.800 -0.074 0.000 2.484 28 Q HA 0.521 nan 4.340 nan 0.000 0.285 28 Q C -1.117 174.777 176.000 -0.177 0.000 1.097 28 Q CA -1.299 54.412 55.803 -0.154 0.000 0.802 28 Q CB 4.612 33.256 28.738 -0.157 0.000 1.444 28 Q HN -0.734 7.478 8.270 -0.064 0.019 0.429 29 F N 1.461 121.048 119.950 -0.605 0.000 2.569 29 F HA 0.317 nan 4.527 nan 0.000 0.312 29 F C -2.370 173.048 175.800 -0.636 0.000 1.109 29 F CA -1.011 56.627 58.000 -0.605 0.000 0.919 29 F CB 4.355 42.946 39.000 -0.683 0.000 1.211 29 F HN 0.477 8.411 8.300 -0.611 0.000 0.446 30 T N 7.888 121.878 114.554 -0.938 0.000 2.829 30 T HA 0.645 nan 4.350 nan 0.000 0.280 30 T C -1.971 172.290 174.700 -0.731 0.000 0.999 30 T CA -0.665 61.055 62.100 -0.633 0.000 0.983 30 T CB 1.858 70.456 68.868 -0.451 0.000 0.968 30 T HN 0.533 8.020 8.240 -1.256 0.000 0.446 31 V N 4.678 124.289 119.914 -0.506 0.000 2.495 31 V HA 0.512 nan 4.120 nan 0.000 0.298 31 V C -1.598 174.218 176.094 -0.464 0.000 1.031 31 V CA -1.462 60.475 62.300 -0.604 0.000 0.871 31 V CB 2.067 33.242 31.823 -1.079 0.000 0.988 31 V HN 0.756 8.721 8.190 -0.375 0.000 0.432 32 N N 5.666 124.141 118.700 -0.375 0.000 2.511 32 N HA 0.608 nan 4.740 nan 0.000 0.249 32 N C -2.035 173.356 175.510 -0.199 0.000 0.971 32 N CA -0.548 52.359 53.050 -0.239 0.000 0.938 32 N CB 2.100 40.477 38.487 -0.185 0.000 1.131 32 N HN 0.333 8.480 8.380 -0.389 0.000 0.505 33 L N 5.858 126.996 121.223 -0.142 0.000 2.334 33 L HA 0.622 nan 4.340 nan 0.000 0.277 33 L C -2.155 174.740 176.870 0.041 0.000 1.075 33 L CA -1.112 53.703 54.840 -0.043 0.000 0.804 33 L CB 2.086 44.168 42.059 0.039 0.000 1.174 33 L HN 0.783 8.937 8.230 -0.128 0.000 0.438 34 S N 4.818 120.573 115.700 0.092 0.000 2.651 34 S HA 0.638 nan 4.470 nan 0.000 0.279 34 S C -2.122 172.614 174.600 0.227 0.000 1.148 34 S CA -0.702 57.576 58.200 0.130 0.000 0.837 34 S CB 2.850 66.097 63.200 0.079 0.000 1.138 34 S HN 0.345 8.713 8.310 0.096 0.000 0.478 35 H N 0.928 120.060 119.070 0.102 0.000 3.036 35 H HA 0.550 nan 4.556 nan 0.000 0.295 35 H C -2.490 172.884 175.328 0.077 0.000 1.124 35 H CA -2.759 53.365 56.048 0.127 0.000 1.507 35 H CB 2.129 31.964 29.762 0.122 0.000 1.591 35 H HN 0.080 8.495 8.280 0.225 0.000 0.510 36 P HA -0.007 nan 4.420 nan 0.000 0.267 36 P C -0.862 176.593 177.300 0.258 0.000 1.200 36 P CA 0.615 63.830 63.100 0.191 0.000 0.772 36 P CB 0.639 32.408 31.700 0.116 0.000 0.855 37 G N 0.502 109.386 108.800 0.140 0.000 2.306 37 G HA2 -0.214 nan 3.960 nan 0.000 0.262 37 G HA3 -0.214 nan 3.960 nan 0.000 0.262 37 G C -1.563 173.360 174.900 0.039 0.000 1.263 37 G CA -0.426 44.740 45.100 0.110 0.000 1.088 37 G HN -0.276 8.069 8.290 0.093 0.000 0.489 38 N N -0.965 117.746 118.700 0.017 0.000 2.082 38 N HA 0.126 nan 4.740 nan 0.000 0.228 38 N C -0.458 175.025 175.510 -0.045 0.000 1.341 38 N CA -0.223 52.815 53.050 -0.021 0.000 0.873 38 N CB 2.265 40.748 38.487 -0.006 0.000 1.137 38 N HN -0.113 8.734 8.380 0.044 -0.441 0.505 39 L N 2.403 123.603 121.223 -0.039 0.000 2.371 39 L HA 0.412 nan 4.340 nan 0.000 0.272 39 L C -1.608 175.187 176.870 -0.124 0.000 1.124 39 L CA -2.070 52.740 54.840 -0.050 0.000 0.816 39 L CB -0.153 41.900 42.059 -0.010 0.000 1.129 39 L HN -0.620 7.802 8.230 -0.007 -0.196 0.448 40 P HA 0.019 nan 4.420 nan 0.000 0.274 40 P C 0.175 177.408 177.300 -0.112 0.000 1.260 40 P CA -0.882 62.158 63.100 -0.100 0.000 0.793 40 P CB 0.900 32.574 31.700 -0.044 0.000 1.048 41 K N -0.411 119.943 120.400 -0.077 0.000 2.097 41 K HA -0.414 nan 4.320 nan 0.000 0.206 41 K C 1.562 178.183 176.600 0.035 0.000 1.049 41 K CA 3.916 60.179 56.287 -0.039 0.000 0.933 41 K CB -0.257 32.258 32.500 0.024 0.000 0.717 41 K HN 0.655 8.868 8.250 -0.062 0.000 0.442 42 N N -5.806 112.955 118.700 0.103 0.000 2.512 42 N HA -0.144 nan 4.740 nan 0.000 0.183 42 N C 0.911 176.580 175.510 0.265 0.000 1.073 42 N CA 2.206 55.406 53.050 0.250 0.000 0.911 42 N CB -0.455 38.136 38.487 0.174 0.000 0.964 42 N HN -0.095 8.322 8.380 0.062 0.000 0.447 43 V N -2.404 117.536 119.914 0.043 0.000 2.690 43 V HA 0.136 nan 4.120 nan 0.000 0.240 43 V C 0.208 176.160 176.094 -0.236 0.000 1.078 43 V CA 1.878 64.185 62.300 0.011 0.000 1.102 43 V CB 0.990 32.817 31.823 0.007 0.000 0.800 43 V HN -0.792 7.326 8.190 -0.023 0.058 0.479 44 M N -1.183 118.195 119.600 -0.369 0.000 3.404 44 M HA 0.313 nan 4.480 nan 0.000 0.398 44 M C -1.663 174.251 176.300 -0.644 0.000 1.599 44 M CA -2.048 52.991 55.300 -0.435 0.000 0.696 44 M CB 0.978 33.504 32.600 -0.124 0.000 1.427 44 M HN -0.012 8.122 8.290 -0.261 0.000 0.502 45 G N 0.308 108.550 108.800 -0.930 0.000 2.483 45 G HA2 0.049 nan 3.960 nan 0.000 0.248 45 G HA3 0.049 nan 3.960 nan 0.000 0.248 45 G C -1.144 173.562 174.900 -0.324 0.000 1.248 45 G CA 0.141 44.995 45.100 -0.410 0.000 0.838 45 G HN -0.357 7.090 8.290 -1.405 0.000 0.566 46 H N 1.048 120.237 119.070 0.199 0.000 2.851 46 H HA 0.403 nan 4.556 nan 0.000 0.372 46 H C -1.453 174.055 175.328 0.300 0.000 1.158 46 H CA -2.039 54.150 56.048 0.235 0.000 1.159 46 H CB 4.342 34.196 29.762 0.152 0.000 1.757 46 H HN 0.255 8.524 8.280 0.152 0.101 0.546 47 N N -0.359 118.625 118.700 0.474 0.000 2.509 47 N HA 0.426 nan 4.740 nan 0.000 0.280 47 N C -2.042 173.767 175.510 0.498 0.000 1.306 47 N CA -1.416 51.879 53.050 0.409 0.000 0.782 47 N CB 2.477 41.147 38.487 0.305 0.000 1.493 47 N HN -0.259 8.419 8.380 0.495 0.000 0.498 48 W N 0.607 122.023 121.300 0.194 0.000 2.471 48 W HA 0.230 nan 4.660 nan 0.000 0.318 48 W C -2.129 174.392 176.519 0.005 0.000 1.034 48 W CA -0.739 56.664 57.345 0.097 0.000 1.224 48 W CB 1.990 31.427 29.460 -0.037 0.000 1.335 48 W HN 0.328 8.799 8.180 0.485 0.000 0.452 49 V N 8.425 128.085 119.914 -0.424 0.000 2.656 49 V HA 0.749 nan 4.120 nan 0.000 0.307 49 V C -2.372 173.110 176.094 -1.021 0.000 1.051 49 V CA -1.711 60.240 62.300 -0.581 0.000 0.893 49 V CB 3.078 34.473 31.823 -0.713 0.000 0.999 49 V HN 0.538 8.347 8.190 -0.635 0.000 0.426 50 L N 6.842 127.674 121.223 -0.651 0.000 2.365 50 L HA 0.905 nan 4.340 nan 0.000 0.273 50 L C -2.480 174.298 176.870 -0.153 0.000 1.000 50 L CA -1.376 53.163 54.840 -0.503 0.000 0.819 50 L CB 3.311 45.056 42.059 -0.522 0.000 1.284 50 L HN 0.674 8.684 8.230 -0.367 0.000 0.418 51 S N 3.784 119.542 115.700 0.097 0.000 2.752 51 S HA 0.591 nan 4.470 nan 0.000 0.284 51 S C -1.251 173.519 174.600 0.283 0.000 1.189 51 S CA -1.420 56.896 58.200 0.194 0.000 0.835 51 S CB 2.826 66.184 63.200 0.264 0.000 1.192 51 S HN 0.280 8.689 8.310 0.166 0.000 0.506 52 T N -5.173 109.516 114.554 0.225 0.000 2.813 52 T HA 0.300 nan 4.350 nan 0.000 0.297 52 T C 0.884 175.591 174.700 0.012 0.000 1.036 52 T CA -0.960 61.196 62.100 0.093 0.000 1.044 52 T CB 0.893 69.751 68.868 -0.016 0.000 0.993 52 T HN 0.231 8.575 8.240 0.174 0.000 0.535 53 A N 1.557 124.327 122.820 -0.083 0.000 2.019 53 A HA -0.259 nan 4.320 nan 0.000 0.219 53 A C 0.881 178.408 177.584 -0.095 0.000 1.164 53 A CA 2.879 54.865 52.037 -0.086 0.000 0.644 53 A CB -0.615 18.319 19.000 -0.109 0.000 0.805 53 A HN 0.641 8.604 8.150 -0.177 0.081 0.449 54 A N -2.938 119.831 122.820 -0.086 0.000 1.930 54 A HA -0.140 nan 4.320 nan 0.000 0.217 54 A C 1.570 179.120 177.584 -0.058 0.000 1.175 54 A CA 2.434 54.427 52.037 -0.072 0.000 0.627 54 A CB -0.420 18.542 19.000 -0.064 0.000 0.815 54 A HN 0.175 8.247 8.150 -0.099 0.018 0.443 55 D N -1.604 118.778 120.400 -0.029 0.000 2.333 55 D HA 0.035 nan 4.640 nan 0.000 0.208 55 D C 1.603 177.878 176.300 -0.042 0.000 0.984 55 D CA 1.706 55.699 54.000 -0.011 0.000 0.873 55 D CB 0.204 41.028 40.800 0.041 0.000 0.935 55 D HN -0.437 7.827 8.370 -0.010 0.100 0.521 56 M N 0.698 120.227 119.600 -0.119 0.000 2.103 56 M HA -0.589 nan 4.480 nan 0.000 0.255 56 M C 0.994 177.076 176.300 -0.363 0.000 1.074 56 M CA 4.524 59.579 55.300 -0.408 0.000 1.090 56 M CB 0.029 32.228 32.600 -0.668 0.000 1.325 56 M HN -0.545 7.697 8.290 -0.080 0.000 0.403 57 Q N -1.818 117.841 119.800 -0.235 0.000 2.124 57 Q HA -0.287 nan 4.340 nan 0.000 0.202 57 Q C 2.294 178.231 176.000 -0.105 0.000 0.977 57 Q CA 3.152 58.850 55.803 -0.175 0.000 0.850 57 Q CB -0.919 27.743 28.738 -0.126 0.000 0.901 57 Q HN 0.389 8.541 8.270 -0.197 0.000 0.429 58 G N -1.558 107.203 108.800 -0.066 0.000 2.421 58 G HA2 -0.251 nan 3.960 nan 0.000 0.217 58 G HA3 -0.251 nan 3.960 nan 0.000 0.217 58 G C 1.186 176.088 174.900 0.003 0.000 1.143 58 G CA 1.702 46.786 45.100 -0.025 0.000 0.784 58 G HN -0.523 7.725 8.290 -0.069 0.000 0.541 59 V N 3.212 123.141 119.914 0.025 0.000 2.343 59 V HA -0.404 nan 4.120 nan 0.000 0.247 59 V C 2.161 178.324 176.094 0.113 0.000 1.051 59 V CA 4.128 66.494 62.300 0.110 0.000 1.036 59 V CB -0.701 31.280 31.823 0.262 0.000 0.654 59 V HN -0.354 7.834 8.190 -0.003 0.000 0.451 60 V N -0.950 118.989 119.914 0.041 0.000 2.261 60 V HA -0.510 nan 4.120 nan 0.000 0.246 60 V C 1.881 177.982 176.094 0.012 0.000 1.047 60 V CA 5.214 67.533 62.300 0.031 0.000 1.015 60 V CB -1.007 30.759 31.823 -0.095 0.000 0.642 60 V HN 0.348 8.502 8.190 -0.060 0.000 0.446 61 T N 1.982 116.527 114.554 -0.014 0.000 2.708 61 T HA -0.371 nan 4.350 nan 0.000 0.266 61 T C 1.813 176.518 174.700 0.008 0.000 1.037 61 T CA 5.028 67.120 62.100 -0.013 0.000 1.146 61 T CB -0.715 68.139 68.868 -0.024 0.000 0.865 61 T HN 0.106 8.326 8.240 -0.033 0.000 0.435 62 D N 1.294 121.706 120.400 0.019 0.000 2.178 62 D HA -0.140 nan 4.640 nan 0.000 0.202 62 D C 2.263 178.590 176.300 0.045 0.000 0.974 62 D CA 3.043 57.059 54.000 0.027 0.000 0.841 62 D CB -0.661 40.154 40.800 0.026 0.000 0.953 62 D HN 0.197 8.577 8.370 0.017 0.000 0.478 63 G N -0.343 108.497 108.800 0.067 0.000 2.433 63 G HA2 -0.288 nan 3.960 nan 0.000 0.216 63 G HA3 -0.288 nan 3.960 nan 0.000 0.216 63 G C 1.412 176.413 174.900 0.169 0.000 1.186 63 G CA 1.797 46.961 45.100 0.106 0.000 0.779 63 G HN -0.023 8.206 8.290 0.064 0.099 0.543 64 M N 2.795 122.455 119.600 0.100 0.000 2.202 64 M HA -0.332 nan 4.480 nan 0.000 0.262 64 M C 1.921 178.299 176.300 0.131 0.000 1.063 64 M CA 3.202 58.538 55.300 0.059 0.000 1.097 64 M CB 0.036 32.595 32.600 -0.068 0.000 1.382 64 M HN -0.045 8.276 8.290 0.052 0.000 0.413 65 A N -2.633 120.231 122.820 0.074 0.000 2.167 65 A HA -0.079 nan 4.320 nan 0.000 0.214 65 A C 1.005 178.612 177.584 0.038 0.000 1.151 65 A CA 1.910 53.977 52.037 0.049 0.000 0.735 65 A CB -0.747 18.265 19.000 0.021 0.000 0.802 65 A HN -0.123 7.959 8.150 0.054 0.100 0.467 66 S N -2.788 112.936 115.700 0.039 0.000 2.436 66 S HA -0.080 nan 4.470 nan 0.000 0.228 66 S C -0.291 174.229 174.600 -0.134 0.000 1.014 66 S CA 1.340 59.518 58.200 -0.037 0.000 0.950 66 S CB 0.591 63.765 63.200 -0.043 0.000 0.784 66 S HN -0.344 7.838 8.310 0.084 0.178 0.504 67 G N -2.011 106.658 108.800 -0.218 0.000 2.662 67 G HA2 -0.261 nan 3.960 nan 0.000 0.686 67 G HA3 -0.261 nan 3.960 nan 0.000 0.686 67 G C -0.512 173.756 174.900 -1.052 0.000 1.271 67 G CA -0.637 44.200 45.100 -0.438 0.000 0.816 67 G HN -0.920 7.348 8.290 -0.035 0.000 0.608 68 L N 0.907 121.545 121.223 -0.975 0.000 2.046 68 L HA -0.217 nan 4.340 nan 0.000 0.208 68 L C 0.778 177.412 176.870 -0.392 0.000 1.077 68 L CA 2.725 57.088 54.840 -0.796 0.000 0.747 68 L CB -0.120 41.820 42.059 -0.198 0.000 0.896 68 L HN 0.512 8.434 8.230 -0.513 0.000 0.432 69 D N -2.531 117.712 120.400 -0.261 0.000 2.219 69 D HA -0.253 nan 4.640 nan 0.000 0.205 69 D C 0.380 176.589 176.300 -0.151 0.000 0.970 69 D CA 2.449 56.359 54.000 -0.150 0.000 0.851 69 D CB -1.162 39.578 40.800 -0.100 0.000 0.943 69 D HN 0.235 8.453 8.370 -0.254 0.000 0.488 70 K N -1.839 118.433 120.400 -0.213 0.000 2.446 70 K HA 0.120 nan 4.320 nan 0.000 0.203 70 K C -0.948 175.549 176.600 -0.172 0.000 1.027 70 K CA -1.096 55.096 56.287 -0.158 0.000 1.166 70 K CB -0.614 31.803 32.500 -0.138 0.000 0.869 70 K HN -0.842 7.108 8.250 -0.294 0.123 0.504 71 D N -1.548 118.724 120.400 -0.213 0.000 2.911 71 D HA -0.375 nan 4.640 nan 0.000 0.227 71 D C -0.680 175.604 176.300 -0.028 0.000 1.164 71 D CA 1.530 55.463 54.000 -0.111 0.000 0.782 71 D CB -1.751 39.044 40.800 -0.007 0.000 1.094 71 D HN 0.035 8.043 8.370 -0.248 0.213 0.425 72 Y N -8.998 111.280 120.300 -0.036 0.000 3.589 72 Y HA -0.529 nan 4.550 nan 0.000 0.218 72 Y C -1.524 174.355 175.900 -0.036 0.000 1.234 72 Y CA 1.633 59.697 58.100 -0.060 0.000 1.576 72 Y CB -2.489 35.908 38.460 -0.106 0.000 1.487 72 Y HN 0.002 7.890 8.280 -0.566 0.053 0.616 73 L N -1.759 119.476 121.223 0.021 0.000 2.436 73 L HA 0.159 nan 4.340 nan 0.000 0.268 73 L C -1.357 175.490 176.870 -0.038 0.000 0.974 73 L CA -1.384 53.443 54.840 -0.021 0.000 0.826 73 L CB 3.853 45.824 42.059 -0.147 0.000 1.291 73 L HN -0.750 7.431 8.230 -0.049 0.020 0.406 74 K N 6.236 126.630 120.400 -0.010 0.000 2.416 74 K HA 0.097 nan 4.320 nan 0.000 0.283 74 K C -1.856 174.733 176.600 -0.019 0.000 1.037 74 K CA -1.975 54.307 56.287 -0.009 0.000 0.995 74 K CB 0.453 32.959 32.500 0.010 0.000 0.938 74 K HN 0.372 8.629 8.250 0.011 0.000 0.475 75 P HA -0.067 nan 4.420 nan 0.000 0.264 75 P C -0.992 176.317 177.300 0.016 0.000 1.193 75 P CA 0.684 63.781 63.100 -0.005 0.000 0.763 75 P CB 0.090 31.788 31.700 -0.004 0.000 0.810 76 D N 0.677 121.099 120.400 0.036 0.000 2.697 76 D HA -0.348 nan 4.640 nan 0.000 0.238 76 D C -1.017 175.309 176.300 0.043 0.000 1.152 76 D CA 1.235 55.264 54.000 0.049 0.000 0.666 76 D CB -0.480 40.344 40.800 0.040 0.000 1.037 76 D HN 0.150 8.547 8.370 0.044 0.000 0.423 77 D N -1.376 119.051 120.400 0.044 0.000 2.383 77 D HA 0.044 nan 4.640 nan 0.000 0.252 77 D C 1.434 177.767 176.300 0.054 0.000 1.166 77 D CA 0.033 54.059 54.000 0.044 0.000 0.879 77 D CB 1.510 42.336 40.800 0.044 0.000 1.164 77 D HN -0.432 7.965 8.370 0.044 0.000 0.462 78 S N 6.031 121.759 115.700 0.046 0.000 2.423 78 S HA -0.128 nan 4.470 nan 0.000 0.231 78 S C 1.167 175.799 174.600 0.053 0.000 1.014 78 S CA 2.380 60.607 58.200 0.046 0.000 0.965 78 S CB 0.259 63.481 63.200 0.037 0.000 0.785 78 S HN 0.380 8.714 8.310 0.040 0.000 0.495 79 R N -0.771 119.764 120.500 0.059 0.000 2.297 79 R HA 0.062 nan 4.340 nan 0.000 0.197 79 R C -0.912 175.437 176.300 0.081 0.000 0.943 79 R CA 0.230 56.372 56.100 0.070 0.000 1.038 79 R CB 0.508 30.850 30.300 0.070 0.000 0.957 79 R HN -0.627 7.887 8.270 0.056 -0.210 0.484 80 V N 0.319 120.280 119.914 0.079 0.000 2.408 80 V HA -0.046 nan 4.120 nan 0.000 0.267 80 V C -0.052 176.065 176.094 0.038 0.000 1.047 80 V CA 0.903 63.246 62.300 0.073 0.000 0.937 80 V CB -0.178 31.713 31.823 0.113 0.000 0.999 80 V HN -0.731 7.450 8.190 0.076 0.055 0.472 81 I N 6.435 126.983 120.570 -0.036 0.000 2.333 81 I HA -0.091 nan 4.170 nan 0.000 0.246 81 I C -0.950 175.081 176.117 -0.144 0.000 1.106 81 I CA 2.311 63.543 61.300 -0.112 0.000 1.411 81 I CB 0.783 38.639 38.000 -0.240 0.000 1.082 81 I HN 0.791 8.972 8.210 -0.049 0.000 0.420 82 A N -5.593 117.139 122.820 -0.146 0.000 2.589 82 A HA 0.344 nan 4.320 nan 0.000 0.296 82 A C -3.246 174.383 177.584 0.075 0.000 1.062 82 A CA -0.157 51.836 52.037 -0.073 0.000 0.686 82 A CB 2.244 21.176 19.000 -0.114 0.000 1.282 82 A HN -0.768 7.299 8.150 -0.139 0.000 0.404 83 H N -3.953 115.196 119.070 0.132 0.000 3.079 83 H HA 0.726 nan 4.556 nan 0.000 0.356 83 H C -1.471 173.966 175.328 0.181 0.000 1.221 83 H CA -1.439 54.709 56.048 0.166 0.000 1.185 83 H CB 1.807 31.610 29.762 0.068 0.000 1.882 83 H HN -0.087 8.013 8.280 -0.299 0.000 0.543 84 T N -2.321 112.448 114.554 0.358 0.000 2.814 84 T HA 0.450 nan 4.350 nan 0.000 0.284 84 T C -0.607 174.314 174.700 0.369 0.000 0.998 84 T CA -1.282 60.976 62.100 0.264 0.000 0.935 84 T CB 1.208 70.206 68.868 0.216 0.000 1.167 84 T HN 0.398 8.898 8.240 0.433 0.000 0.545 85 K N -2.051 118.499 120.400 0.250 0.000 2.127 85 K HA 0.196 nan 4.320 nan 0.000 0.240 85 K C -0.979 175.745 176.600 0.206 0.000 1.024 85 K CA -1.255 55.160 56.287 0.213 0.000 0.918 85 K CB 1.169 33.758 32.500 0.149 0.000 1.108 85 K HN 0.119 8.736 8.250 0.192 -0.252 0.485 86 L N -0.007 121.325 121.223 0.181 0.000 2.331 86 L HA 0.055 nan 4.340 nan 0.000 0.278 86 L C -0.510 176.461 176.870 0.169 0.000 1.106 86 L CA -0.011 54.957 54.840 0.213 0.000 0.824 86 L CB 0.845 43.044 42.059 0.235 0.000 1.142 86 L HN -0.437 8.148 8.230 0.146 -0.267 0.443 87 I N 0.346 121.025 120.570 0.183 0.000 2.608 87 I HA 0.482 nan 4.170 nan 0.000 0.295 87 I C -1.155 175.022 176.117 0.101 0.000 1.049 87 I CA -2.193 59.188 61.300 0.135 0.000 1.063 87 I CB 3.452 41.548 38.000 0.161 0.000 1.248 87 I HN 0.657 9.008 8.210 0.234 0.000 0.424 88 G N 1.348 110.117 108.800 -0.051 0.000 2.532 88 G HA2 0.560 nan 3.960 nan 0.000 0.291 88 G HA3 0.560 nan 3.960 nan 0.000 0.291 88 G C -0.987 173.538 174.900 -0.627 0.000 1.349 88 G CA -2.021 42.904 45.100 -0.290 0.000 1.038 88 G HN 0.145 8.753 8.290 -0.032 -0.337 0.518 89 S N -0.141 115.053 115.700 -0.844 0.000 2.564 89 S HA -0.119 nan 4.470 nan 0.000 0.278 89 S C 1.175 175.639 174.600 -0.227 0.000 1.333 89 S CA 0.464 58.274 58.200 -0.651 0.000 1.048 89 S CB -0.027 62.937 63.200 -0.393 0.000 0.900 89 S HN -0.263 7.669 8.310 -0.631 0.000 0.505 90 G N 4.716 113.461 108.800 -0.090 0.000 2.225 90 G HA2 -0.349 nan 3.960 nan 0.000 0.254 90 G HA3 -0.349 nan 3.960 nan 0.000 0.254 90 G C -0.271 174.619 174.900 -0.016 0.000 0.988 90 G CA 0.153 45.232 45.100 -0.035 0.000 0.625 90 G HN 0.651 8.920 8.290 -0.035 0.000 0.527 91 E N 1.833 122.022 120.200 -0.019 0.000 2.283 91 E HA 0.062 nan 4.350 nan 0.000 0.271 91 E C -1.829 174.804 176.600 0.055 0.000 1.031 91 E CA -0.434 55.975 56.400 0.014 0.000 0.868 91 E CB 1.445 31.151 29.700 0.012 0.000 1.094 91 E HN -0.532 7.712 8.360 -0.058 0.082 0.401 92 K N 0.686 121.114 120.400 0.046 0.000 2.435 92 K HA 0.484 nan 4.320 nan 0.000 0.251 92 K C -1.832 174.793 176.600 0.041 0.000 0.954 92 K CA -1.273 55.042 56.287 0.047 0.000 0.820 92 K CB 2.647 35.160 32.500 0.022 0.000 1.292 92 K HN 0.014 8.284 8.250 0.033 0.000 0.436 93 D N 2.413 122.835 120.400 0.037 0.000 2.654 93 D HA 0.252 nan 4.640 nan 0.000 0.231 93 D C -2.268 174.023 176.300 -0.015 0.000 1.239 93 D CA -0.825 53.190 54.000 0.026 0.000 0.790 93 D CB 3.568 44.408 40.800 0.067 0.000 1.480 93 D HN 0.443 8.833 8.370 0.034 0.000 0.442 94 S N 0.310 115.988 115.700 -0.037 0.000 2.632 94 S HA 0.778 nan 4.470 nan 0.000 0.289 94 S C -1.988 172.568 174.600 -0.074 0.000 1.115 94 S CA -1.294 56.851 58.200 -0.091 0.000 0.889 94 S CB 3.314 66.453 63.200 -0.102 0.000 1.116 94 S HN -0.040 8.258 8.310 -0.020 0.000 0.486 95 V N 1.833 121.686 119.914 -0.101 0.000 2.851 95 V HA 0.388 nan 4.120 nan 0.000 0.307 95 V C -2.437 173.637 176.094 -0.034 0.000 1.129 95 V CA -0.735 61.549 62.300 -0.027 0.000 0.932 95 V CB 3.818 35.673 31.823 0.054 0.000 1.024 95 V HN 0.323 8.410 8.190 -0.172 0.000 0.426 96 T N 9.286 123.828 114.554 -0.019 0.000 2.792 96 T HA 0.852 nan 4.350 nan 0.000 0.280 96 T C -1.291 173.432 174.700 0.038 0.000 0.990 96 T CA -0.921 61.122 62.100 -0.095 0.000 0.960 96 T CB 0.607 69.399 68.868 -0.126 0.000 0.939 96 T HN -0.101 8.134 8.240 -0.008 0.000 0.439 97 F N 2.349 122.303 119.950 0.008 0.000 2.620 97 F HA 0.432 nan 4.527 nan 0.000 0.320 97 F C -2.183 173.636 175.800 0.032 0.000 1.069 97 F CA -3.130 54.883 58.000 0.022 0.000 0.953 97 F CB 2.599 41.625 39.000 0.043 0.000 1.322 97 F HN 0.586 8.496 8.300 -0.650 0.000 0.479 98 D N 0.083 120.593 120.400 0.184 0.000 2.256 98 D HA 0.142 nan 4.640 nan 0.000 0.250 98 D C 1.228 177.623 176.300 0.158 0.000 1.093 98 D CA 0.393 54.439 54.000 0.077 0.000 0.882 98 D CB 1.216 42.056 40.800 0.067 0.000 1.185 98 D HN -0.075 8.454 8.370 0.266 0.000 0.437 99 V N 2.025 121.970 119.914 0.052 0.000 3.141 99 V HA -0.210 nan 4.120 nan 0.000 0.265 99 V C 1.558 177.696 176.094 0.075 0.000 1.126 99 V CA 2.512 64.857 62.300 0.074 0.000 1.141 99 V CB -0.928 30.902 31.823 0.013 0.000 0.743 99 V HN 0.575 8.655 8.190 -0.001 0.108 0.492 100 S N -0.612 115.128 115.700 0.067 0.000 2.507 100 S HA -0.190 nan 4.470 nan 0.000 0.235 100 S C 1.024 175.662 174.600 0.064 0.000 0.988 100 S CA 2.694 60.928 58.200 0.057 0.000 0.944 100 S CB -0.431 62.797 63.200 0.046 0.000 0.762 100 S HN 0.364 8.690 8.310 0.058 0.020 0.526 101 K N -0.510 119.938 120.400 0.079 0.000 2.444 101 K HA -0.025 nan 4.320 nan 0.000 0.193 101 K C -0.716 175.892 176.600 0.014 0.000 1.024 101 K CA 0.264 56.584 56.287 0.057 0.000 1.077 101 K CB 0.288 32.824 32.500 0.060 0.000 0.833 101 K HN -0.632 7.627 8.250 0.112 0.058 0.517 102 L N -0.944 120.283 121.223 0.007 0.000 2.346 102 L HA 0.312 nan 4.340 nan 0.000 0.274 102 L C -1.106 175.836 176.870 0.120 0.000 1.007 102 L CA -1.061 53.760 54.840 -0.031 0.000 0.818 102 L CB 1.704 43.635 42.059 -0.213 0.000 1.284 102 L HN -0.672 7.518 8.230 0.042 0.066 0.424 103 K N 0.665 121.212 120.400 0.244 0.000 2.281 103 K HA 0.392 nan 4.320 nan 0.000 0.242 103 K C -0.554 176.159 176.600 0.189 0.000 0.971 103 K CA -1.669 54.719 56.287 0.168 0.000 0.834 103 K CB 2.400 34.979 32.500 0.131 0.000 1.181 103 K HN 0.730 9.242 8.250 0.437 0.000 0.435 104 E N 2.580 122.847 120.200 0.112 0.000 2.415 104 E HA -0.286 nan 4.350 nan 0.000 0.263 104 E C 0.978 177.610 176.600 0.054 0.000 0.995 104 E CA 1.453 57.902 56.400 0.082 0.000 0.915 104 E CB -0.166 29.567 29.700 0.055 0.000 0.951 104 E HN 0.385 8.799 8.360 0.090 0.000 0.449 105 G N 5.067 113.888 108.800 0.036 0.000 2.179 105 G HA2 -0.464 nan 3.960 nan 0.000 0.260 105 G HA3 -0.464 nan 3.960 nan 0.000 0.260 105 G C -0.841 174.025 174.900 -0.057 0.000 0.977 105 G CA -0.045 45.052 45.100 -0.005 0.000 0.641 105 G HN 0.638 8.960 8.290 0.054 0.000 0.533 106 E N 0.883 121.024 120.200 -0.099 0.000 2.242 106 E HA 0.130 nan 4.350 nan 0.000 0.275 106 E C -1.354 174.936 176.600 -0.518 0.000 1.002 106 E CA -0.909 55.318 56.400 -0.287 0.000 0.841 106 E CB 1.563 31.089 29.700 -0.289 0.000 1.109 106 E HN -0.516 7.772 8.360 -0.021 0.059 0.394 107 Q N 1.858 121.352 119.800 -0.510 0.000 2.278 107 Q HA 0.331 nan 4.340 nan 0.000 0.257 107 Q C -0.687 174.977 176.000 -0.560 0.000 0.928 107 Q CA -0.705 54.863 55.803 -0.392 0.000 0.932 107 Q CB 1.293 29.913 28.738 -0.197 0.000 1.221 107 Q HN 0.263 8.279 8.270 -0.422 0.000 0.434 108 Y N 2.190 122.492 120.300 0.002 0.000 2.468 108 Y HA 0.666 nan 4.550 nan 0.000 0.342 108 Y C -1.197 174.704 175.900 0.001 0.000 1.021 108 Y CA -2.116 55.988 58.100 0.006 0.000 1.079 108 Y CB 3.043 41.511 38.460 0.012 0.000 1.226 108 Y HN -0.183 8.099 8.280 0.003 0.000 0.460 109 M N 0.293 119.996 119.600 0.171 0.000 2.456 109 M HA 0.692 nan 4.480 nan 0.000 0.324 109 M C -1.424 174.942 176.300 0.110 0.000 1.124 109 M CA -2.342 53.005 55.300 0.077 0.000 0.959 109 M CB 2.850 35.481 32.600 0.053 0.000 1.692 109 M HN 0.491 8.918 8.290 0.228 0.000 0.444 110 F N -1.365 118.551 119.950 -0.056 0.000 2.425 110 F HA 0.971 nan 4.527 nan 0.000 0.331 110 F C -2.144 173.580 175.800 -0.126 0.000 1.085 110 F CA -2.456 55.237 58.000 -0.512 0.000 1.028 110 F CB 1.389 39.771 39.000 -1.031 0.000 1.177 110 F HN 0.655 8.502 8.300 -0.578 0.106 0.487 111 F N -3.949 115.954 119.950 -0.078 0.000 2.773 111 F HA 0.658 nan 4.527 nan 0.000 0.314 111 F C -2.715 173.248 175.800 0.271 0.000 1.160 111 F CA -2.118 55.968 58.000 0.144 0.000 0.920 111 F CB 2.110 41.118 39.000 0.014 0.000 1.323 111 F HN 0.360 8.156 8.300 -0.840 0.000 0.457 112 C N 0.616 120.201 119.300 0.475 0.000 2.329 112 C HA 0.573 nan 4.460 nan 0.000 0.329 112 C C -0.256 174.964 174.990 0.383 0.000 1.275 112 C CA -2.001 57.252 59.018 0.391 0.000 1.726 112 C CB 2.221 30.159 27.740 0.330 0.000 2.291 112 C HN 0.102 8.626 8.230 0.491 0.000 0.514 113 T N 4.009 118.752 114.554 0.316 0.000 3.206 113 T HA 0.158 nan 4.350 nan 0.000 0.253 113 T C -0.034 174.734 174.700 0.114 0.000 1.042 113 T CA -1.297 60.960 62.100 0.261 0.000 0.931 113 T CB -0.675 68.341 68.868 0.247 0.000 1.029 113 T HN 0.145 8.827 8.240 0.267 -0.282 0.564 114 F N 4.768 124.689 119.950 -0.048 0.000 2.484 114 F HA 0.226 nan 4.527 nan 0.000 0.360 114 F C -2.170 173.337 175.800 -0.490 0.000 1.101 114 F CA -2.436 55.357 58.000 -0.346 0.000 1.251 114 F CB 1.405 40.111 39.000 -0.490 0.000 1.132 114 F HN -0.862 7.520 8.300 0.285 0.089 0.570 115 P HA -0.206 nan 4.420 nan 0.000 0.258 115 P C -0.693 176.511 177.300 -0.160 0.000 1.172 115 P CA 1.595 64.357 63.100 -0.563 0.000 0.762 115 P CB -0.500 30.757 31.700 -0.738 0.000 0.764 116 G N 3.909 112.692 108.800 -0.029 0.000 2.284 116 G HA2 -0.438 nan 3.960 nan 0.000 0.247 116 G HA3 -0.438 nan 3.960 nan 0.000 0.247 116 G C 1.066 176.097 174.900 0.219 0.000 1.012 116 G CA 0.671 45.829 45.100 0.097 0.000 0.618 116 G HN 0.512 8.759 8.290 -0.072 0.000 0.521 117 H N 2.760 121.892 119.070 0.102 0.000 2.428 117 H HA -0.223 nan 4.556 nan 0.000 0.296 117 H C 1.788 177.142 175.328 0.043 0.000 1.062 117 H CA 1.946 58.045 56.048 0.085 0.000 1.350 117 H CB 0.246 30.103 29.762 0.158 0.000 1.403 117 H HN 0.323 8.560 8.280 0.238 0.186 0.533 118 S N -0.247 115.564 115.700 0.184 0.000 2.387 118 S HA -0.400 nan 4.470 nan 0.000 0.230 118 S C 0.881 175.504 174.600 0.040 0.000 1.035 118 S CA 3.222 61.495 58.200 0.123 0.000 1.014 118 S CB -0.919 62.317 63.200 0.060 0.000 0.836 118 S HN 0.044 8.466 8.310 0.187 0.000 0.466 119 A N -1.002 121.830 122.820 0.020 0.000 2.019 119 A HA -0.140 nan 4.320 nan 0.000 0.219 119 A C 1.435 179.011 177.584 -0.013 0.000 1.164 119 A CA 2.286 54.317 52.037 -0.011 0.000 0.644 119 A CB -0.109 18.885 19.000 -0.010 0.000 0.805 119 A HN -0.307 7.850 8.150 0.038 0.015 0.449 120 L N -6.458 114.758 121.223 -0.012 0.000 2.575 120 L HA 0.164 nan 4.340 nan 0.000 0.228 120 L C 0.197 177.032 176.870 -0.060 0.000 1.075 120 L CA 0.256 55.070 54.840 -0.043 0.000 0.867 120 L CB 0.791 42.804 42.059 -0.078 0.000 1.097 120 L HN -0.470 7.639 8.230 0.008 0.126 0.485 121 M N 0.687 120.253 119.600 -0.057 0.000 2.060 121 M HA 0.159 nan 4.480 nan 0.000 0.342 121 M C -2.053 174.364 176.300 0.195 0.000 1.031 121 M CA -0.321 54.910 55.300 -0.116 0.000 0.981 121 M CB 0.179 32.477 32.600 -0.504 0.000 1.376 121 M HN 0.028 8.125 8.290 -0.001 0.192 0.397 122 K N 0.957 121.493 120.400 0.227 0.000 2.660 122 K HA 0.606 nan 4.320 nan 0.000 0.285 122 K C -1.953 174.497 176.600 -0.249 0.000 0.997 122 K CA -1.349 54.977 56.287 0.064 0.000 0.861 122 K CB 3.432 35.942 32.500 0.016 0.000 1.469 122 K HN -0.265 8.104 8.250 0.199 0.000 0.395 123 G N -1.694 106.597 108.800 -0.849 0.000 2.550 123 G HA2 0.317 nan 3.960 nan 0.000 0.293 123 G HA3 0.317 nan 3.960 nan 0.000 0.293 123 G C -2.102 172.279 174.900 -0.867 0.000 1.402 123 G CA 0.518 45.064 45.100 -0.923 0.000 0.784 123 G HN 0.138 7.875 8.290 -0.921 0.000 0.482 124 T N -2.216 112.142 114.554 -0.326 0.000 2.902 124 T HA 0.808 nan 4.350 nan 0.000 0.283 124 T C -1.653 173.161 174.700 0.190 0.000 1.009 124 T CA -2.309 59.753 62.100 -0.063 0.000 1.051 124 T CB 1.878 70.743 68.868 -0.005 0.000 0.999 124 T HN 0.097 8.235 8.240 -0.169 0.000 0.474 125 L N 2.445 123.819 121.223 0.251 0.000 2.365 125 L HA 0.818 nan 4.340 nan 0.000 0.273 125 L C -2.256 174.756 176.870 0.237 0.000 1.000 125 L CA -1.067 53.949 54.840 0.292 0.000 0.819 125 L CB 3.464 45.719 42.059 0.326 0.000 1.284 125 L HN 0.474 8.829 8.230 0.210 0.000 0.418 126 T N 7.237 121.882 114.554 0.151 0.000 2.848 126 T HA 0.446 nan 4.350 nan 0.000 0.285 126 T C -1.799 172.945 174.700 0.074 0.000 0.995 126 T CA -0.758 61.421 62.100 0.131 0.000 0.970 126 T CB 2.109 71.031 68.868 0.089 0.000 0.976 126 T HN 0.462 8.766 8.240 0.106 0.000 0.441 127 L N 6.437 127.724 121.223 0.106 0.000 2.278 127 L HA 0.501 nan 4.340 nan 0.000 0.287 127 L C -1.216 175.682 176.870 0.046 0.000 1.072 127 L CA 0.010 54.885 54.840 0.058 0.000 0.819 127 L CB 0.621 42.740 42.059 0.101 0.000 1.176 127 L HN 0.444 8.774 8.230 0.166 0.000 0.435 128 K N 0.000 120.414 120.400 0.024 0.000 2.780 128 K HA 0.000 nan 4.320 nan 0.000 0.191 128 K CA 0.000 56.303 56.287 0.027 0.000 0.838 128 K CB 0.000 32.516 32.500 0.026 0.000 1.064 128 K HN 0.000 8.254 8.250 0.007 0.000 0.543