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 1etj_1_D DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL EKGTLTLK 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 0.000 177.549 177.584 -0.058 0.000 1.274 1 A CA 0.000 51.998 52.037 -0.065 0.000 0.836 1 A CB 0.000 18.938 19.000 -0.103 0.000 0.831 2 E N 0.415 120.575 120.200 -0.068 0.000 1.939 2 E HA 0.353 4.703 4.350 0.000 0.000 0.259 2 E C -0.442 176.098 176.600 -0.100 0.000 1.259 2 E CA 0.541 56.908 56.400 -0.055 0.000 0.971 2 E CB -0.735 28.933 29.700 -0.053 0.000 1.055 2 E HN 1.028 nan 8.360 nan 0.000 0.420 3 c N 3.213 121.783 118.600 -0.050 0.000 4.350 3 c HA -0.173 4.397 4.570 0.000 0.000 0.302 3 c C -0.068 173.589 174.090 -0.721 0.000 1.390 3 c CA 0.696 56.973 56.329 -0.087 0.000 2.016 3 c CB -3.305 39.202 42.510 -0.004 0.000 1.271 3 c HN 0.704 nan 8.230 nan 0.000 0.760 4 S N -2.460 112.787 115.700 -0.756 0.000 2.547 4 S HA 0.843 5.313 4.470 0.000 0.000 0.270 4 S C -1.105 173.164 174.600 -0.551 0.000 1.150 4 S CA -0.579 57.113 58.200 -0.846 0.000 0.850 4 S CB 2.253 65.172 63.200 -0.468 0.000 1.118 4 S HN 1.207 nan 8.310 nan 0.000 0.461 5 V N 0.798 120.409 119.914 -0.504 0.000 3.012 5 V HA 0.642 4.762 4.120 0.000 0.000 0.307 5 V C -2.057 173.848 176.094 -0.315 0.000 1.166 5 V CA -0.562 61.570 62.300 -0.280 0.000 0.974 5 V CB 2.377 34.111 31.823 -0.148 0.000 1.040 5 V HN 1.055 nan 8.190 nan 0.000 0.428 6 D N 4.164 124.421 120.400 -0.239 0.000 2.505 6 D HA 0.623 5.263 4.640 0.000 0.000 0.249 6 D C -0.762 175.403 176.300 -0.225 0.000 1.082 6 D CA 0.124 53.985 54.000 -0.232 0.000 0.839 6 D CB 2.539 43.240 40.800 -0.165 0.000 1.317 6 D HN 0.578 nan 8.370 nan 0.000 0.497 7 I N 0.657 121.064 120.570 -0.273 0.000 2.689 7 I HA 0.322 4.492 4.170 0.000 0.000 0.299 7 I C -1.269 174.725 176.117 -0.205 0.000 1.059 7 I CA -0.537 60.593 61.300 -0.284 0.000 1.055 7 I CB 1.722 39.419 38.000 -0.505 0.000 1.243 7 I HN 0.122 nan 8.210 nan 0.000 0.425 8 Q N 4.235 123.959 119.800 -0.127 0.000 2.365 8 Q HA 0.624 4.964 4.340 0.000 0.000 0.269 8 Q C -0.817 175.187 176.000 0.007 0.000 1.061 8 Q CA -0.969 54.802 55.803 -0.053 0.000 0.816 8 Q CB 2.358 31.083 28.738 -0.022 0.000 1.325 8 Q HN 0.814 nan 8.270 nan 0.000 0.446 9 G N 2.062 110.848 108.800 -0.023 0.000 2.866 9 G HA2 0.326 4.286 3.960 0.000 0.000 0.291 9 G HA3 0.326 4.286 3.960 0.000 0.000 0.291 9 G C -0.688 173.982 174.900 -0.383 0.000 1.476 9 G CA -0.549 44.458 45.100 -0.157 0.000 1.048 9 G HN 0.600 nan 8.290 nan 0.000 0.542 10 N N 0.822 119.388 118.700 -0.223 0.000 2.413 10 N HA 0.192 4.932 4.740 0.000 0.000 0.266 10 N C 0.297 175.780 175.510 -0.046 0.000 1.238 10 N CA -0.938 52.031 53.050 -0.134 0.000 0.972 10 N CB 0.847 39.319 38.487 -0.024 0.000 1.210 10 N HN 0.114 nan 8.380 nan 0.000 0.547 11 D N -0.991 119.461 120.400 0.088 0.000 2.411 11 D HA -0.095 4.545 4.640 0.000 0.000 0.226 11 D C 0.361 176.698 176.300 0.062 0.000 0.988 11 D CA 0.971 55.055 54.000 0.140 0.000 0.938 11 D CB -0.072 40.810 40.800 0.138 0.000 0.883 11 D HN 0.507 nan 8.370 nan 0.000 0.525 12 Q N -1.019 118.789 119.800 0.014 0.000 2.247 12 Q HA 0.286 4.626 4.340 0.000 0.000 0.211 12 Q C 0.337 176.291 176.000 -0.076 0.000 0.861 12 Q CA -0.132 55.659 55.803 -0.020 0.000 0.949 12 Q CB 0.196 28.924 28.738 -0.017 0.000 1.115 12 Q HN 0.131 nan 8.270 nan 0.000 0.507 13 M N 0.554 120.089 119.600 -0.109 0.000 2.403 13 M HA -0.260 4.220 4.480 0.000 0.000 0.200 13 M C -1.184 174.970 176.300 -0.243 0.000 0.565 13 M CA 0.664 55.816 55.300 -0.247 0.000 0.507 13 M CB -1.774 30.607 32.600 -0.365 0.000 1.535 13 M HN 0.165 nan 8.290 nan 0.000 0.891 14 Q N 0.254 119.943 119.800 -0.185 0.000 2.290 14 Q HA 0.589 4.929 4.340 0.000 0.000 0.269 14 Q C -0.677 175.343 176.000 0.034 0.000 1.016 14 Q CA -0.723 55.032 55.803 -0.079 0.000 0.754 14 Q CB 1.926 30.650 28.738 -0.023 0.000 1.247 14 Q HN 0.166 nan 8.270 nan 0.000 0.451 15 F N 2.538 122.460 119.950 -0.045 0.000 2.450 15 F HA 0.040 4.567 4.527 -0.000 0.000 0.339 15 F C 1.602 177.420 175.800 0.030 0.000 1.146 15 F CA -0.777 57.232 58.000 0.015 0.000 1.267 15 F CB 0.598 39.703 39.000 0.176 0.000 1.178 15 F HN 0.603 nan 8.300 nan 0.000 0.585 16 N N 0.061 118.859 118.700 0.163 0.000 2.370 16 N HA -0.037 4.703 4.740 0.000 0.000 0.198 16 N C -0.003 175.573 175.510 0.111 0.000 1.156 16 N CA 0.274 53.381 53.050 0.095 0.000 0.839 16 N CB 0.297 38.803 38.487 0.032 0.000 0.989 16 N HN 0.532 nan 8.380 nan 0.000 0.468 17 T N -0.235 114.434 114.554 0.192 0.000 2.786 17 T HA 0.326 4.676 4.350 0.000 0.000 0.316 17 T C -1.230 173.713 174.700 0.405 0.000 1.503 17 T CA -0.629 61.605 62.100 0.223 0.000 1.019 17 T CB 0.690 69.651 68.868 0.155 0.000 1.415 17 T HN 0.330 nan 8.240 nan 0.000 0.496 18 N N 0.860 119.775 118.700 0.359 0.000 2.194 18 N HA 0.564 5.304 4.740 0.000 0.000 0.231 18 N C -0.543 175.138 175.510 0.285 0.000 1.247 18 N CA -0.182 53.059 53.050 0.319 0.000 0.884 18 N CB 1.352 39.913 38.487 0.123 0.000 1.146 18 N HN 0.680 nan 8.380 nan 0.000 0.516 19 A N 0.538 123.608 122.820 0.416 0.000 2.437 19 A HA 0.684 5.004 4.320 0.000 0.000 0.293 19 A C -1.479 176.322 177.584 0.361 0.000 1.038 19 A CA -0.564 51.684 52.037 0.352 0.000 0.708 19 A CB 1.014 20.129 19.000 0.192 0.000 1.251 19 A HN 0.232 nan 8.150 nan 0.000 0.409 20 I N 1.850 122.656 120.570 0.393 0.000 2.498 20 I HA 0.429 4.599 4.170 0.000 0.000 0.290 20 I C -0.288 175.933 176.117 0.173 0.000 1.032 20 I CA -0.384 61.068 61.300 0.253 0.000 1.073 20 I CB 2.682 40.824 38.000 0.237 0.000 1.251 20 I HN 0.610 nan 8.210 nan 0.000 0.426 21 T N 5.347 119.970 114.554 0.116 0.000 2.824 21 T HA 0.511 4.861 4.350 0.000 0.000 0.280 21 T C -0.316 174.359 174.700 -0.042 0.000 0.995 21 T CA -0.520 61.612 62.100 0.053 0.000 1.009 21 T CB 1.800 70.709 68.868 0.069 0.000 0.955 21 T HN 0.188 nan 8.240 nan 0.000 0.452 22 V N 3.039 122.861 119.914 -0.153 0.000 2.384 22 V HA 0.343 4.463 4.120 0.000 0.000 0.287 22 V C 0.082 176.119 176.094 -0.095 0.000 1.020 22 V CA -1.071 61.042 62.300 -0.312 0.000 0.850 22 V CB 1.449 32.975 31.823 -0.495 0.000 0.987 22 V HN 0.937 nan 8.190 nan 0.000 0.436 23 D N 3.491 123.882 120.400 -0.016 0.000 2.339 23 D HA 0.194 4.834 4.640 0.000 0.000 0.245 23 D C 1.071 177.367 176.300 -0.006 0.000 1.115 23 D CA -0.231 53.773 54.000 0.007 0.000 0.917 23 D CB 1.191 42.010 40.800 0.032 0.000 1.192 23 D HN 0.447 nan 8.370 nan 0.000 0.428 24 K N 0.504 120.905 120.400 0.001 0.000 2.097 24 K HA -0.082 4.238 4.320 0.000 0.000 0.205 24 K C 1.730 178.330 176.600 -0.000 0.000 1.050 24 K CA 1.022 57.309 56.287 0.000 0.000 0.938 24 K CB 0.047 32.551 32.500 0.008 0.000 0.718 24 K HN 0.436 nan 8.250 nan 0.000 0.442 25 S N 0.488 116.190 115.700 0.004 0.000 2.537 25 S HA -0.077 4.393 4.470 0.000 0.000 0.240 25 S C 0.788 175.387 174.600 -0.001 0.000 0.981 25 S CA 0.269 58.470 58.200 0.002 0.000 0.948 25 S CB -0.578 62.624 63.200 0.004 0.000 0.759 25 S HN 0.249 nan 8.310 nan 0.000 0.531 26 c N 2.424 121.025 118.600 0.002 0.000 2.527 26 c HA 0.354 4.924 4.570 0.000 0.000 0.396 26 c C 1.535 175.612 174.090 -0.022 0.000 1.289 26 c CA -0.688 55.641 56.329 -0.001 0.000 2.047 26 c CB 0.604 43.137 42.510 0.038 0.000 2.568 26 c HN 0.348 nan 8.230 nan 0.000 0.573 27 K N 0.515 120.897 120.400 -0.030 0.000 2.323 27 K HA 0.059 4.379 4.320 0.000 0.000 0.197 27 K C 0.669 177.235 176.600 -0.058 0.000 1.043 27 K CA 0.804 57.072 56.287 -0.033 0.000 0.997 27 K CB 0.085 32.570 32.500 -0.025 0.000 0.807 27 K HN 0.902 nan 8.250 nan 0.000 0.497 28 Q N -1.366 118.384 119.800 -0.083 0.000 2.511 28 Q HA 0.511 4.851 4.340 0.000 0.000 0.289 28 Q C -1.380 174.520 176.000 -0.167 0.000 1.021 28 Q CA -1.059 54.654 55.803 -0.150 0.000 0.785 28 Q CB 1.744 30.416 28.738 -0.110 0.000 1.472 28 Q HN -0.052 nan 8.270 nan 0.000 0.411 29 F N 0.176 119.765 119.950 -0.601 0.000 2.608 29 F HA 0.563 5.089 4.527 -0.000 0.000 0.309 29 F C -1.576 173.895 175.800 -0.548 0.000 1.103 29 F CA -0.190 57.443 58.000 -0.612 0.000 0.954 29 F CB 2.687 41.212 39.000 -0.791 0.000 1.267 29 F HN 0.616 nan 8.300 nan 0.000 0.444 30 T N 5.048 119.189 114.554 -0.687 0.000 2.792 30 T HA 0.595 4.945 4.350 0.000 0.000 0.280 30 T C -1.169 173.190 174.700 -0.567 0.000 0.990 30 T CA -0.549 61.278 62.100 -0.455 0.000 0.960 30 T CB 1.575 70.233 68.868 -0.349 0.000 0.939 30 T HN 0.362 nan 8.240 nan 0.000 0.439 31 V N 4.864 124.540 119.914 -0.397 0.000 2.417 31 V HA 0.421 4.541 4.120 0.000 0.000 0.291 31 V C -0.108 175.739 176.094 -0.412 0.000 1.024 31 V CA -0.936 61.046 62.300 -0.531 0.000 0.861 31 V CB 1.460 32.721 31.823 -0.936 0.000 0.985 31 V HN 0.819 nan 8.190 nan 0.000 0.436 32 N N 4.576 123.061 118.700 -0.358 0.000 2.446 32 N HA 0.474 5.214 4.740 0.000 0.000 0.265 32 N C -1.172 174.193 175.510 -0.242 0.000 0.975 32 N CA -0.571 52.330 53.050 -0.248 0.000 0.928 32 N CB 2.743 41.114 38.487 -0.192 0.000 1.160 32 N HN 0.426 nan 8.380 nan 0.000 0.495 33 L N 2.306 123.417 121.223 -0.186 0.000 2.307 33 L HA 0.463 4.803 4.340 0.000 0.000 0.284 33 L C -0.136 176.711 176.870 -0.038 0.000 1.023 33 L CA -0.215 54.545 54.840 -0.134 0.000 0.810 33 L CB 1.292 43.300 42.059 -0.085 0.000 1.231 33 L HN 0.519 nan 8.230 nan 0.000 0.423 34 S N 2.800 118.491 115.700 -0.016 0.000 2.638 34 S HA 0.583 5.053 4.470 0.000 0.000 0.302 34 S C -0.878 173.800 174.600 0.130 0.000 1.096 34 S CA -0.690 57.539 58.200 0.048 0.000 0.953 34 S CB 1.537 64.745 63.200 0.014 0.000 1.107 34 S HN 0.761 nan 8.310 nan 0.000 0.503 35 H N 2.188 121.297 119.070 0.066 0.000 2.953 35 H HA 0.481 5.037 4.556 0.000 0.000 0.290 35 H C -2.944 172.426 175.328 0.070 0.000 1.113 35 H CA -1.937 54.175 56.048 0.106 0.000 1.454 35 H CB 1.330 31.180 29.762 0.148 0.000 1.525 35 H HN 0.493 nan 8.280 nan 0.000 0.505 36 P HA 0.329 nan 4.420 nan 0.000 0.272 36 P C 0.413 177.863 177.300 0.250 0.000 1.230 36 P CA 0.685 63.885 63.100 0.167 0.000 0.788 36 P CB 1.306 33.056 31.700 0.084 0.000 0.949 37 G N 2.252 111.146 108.800 0.157 0.000 2.631 37 G HA2 -0.173 3.787 3.960 0.000 0.000 0.504 37 G HA3 -0.173 3.787 3.960 0.000 0.000 0.504 37 G C -0.216 174.740 174.900 0.094 0.000 1.306 37 G CA -0.146 45.035 45.100 0.135 0.000 0.897 37 G HN 0.528 nan 8.290 nan 0.000 0.520 38 N N -0.730 118.007 118.700 0.062 0.000 2.160 38 N HA 0.297 5.037 4.740 0.000 0.000 0.226 38 N C 0.299 175.806 175.510 -0.004 0.000 1.256 38 N CA -0.271 52.788 53.050 0.016 0.000 0.890 38 N CB 0.670 39.167 38.487 0.017 0.000 1.116 38 N HN 0.505 nan 8.380 nan 0.000 0.517 39 L N 2.568 123.799 121.223 0.014 0.000 2.331 39 L HA 0.396 4.736 4.340 0.000 0.000 0.278 39 L C -1.821 175.002 176.870 -0.078 0.000 1.106 39 L CA -1.631 53.209 54.840 -0.000 0.000 0.824 39 L CB 0.525 42.611 42.059 0.044 0.000 1.142 39 L HN -0.059 nan 8.230 nan 0.000 0.443 40 P HA 0.026 nan 4.420 nan 0.000 0.277 40 P C 0.242 177.477 177.300 -0.108 0.000 1.276 40 P CA -0.516 62.529 63.100 -0.092 0.000 0.788 40 P CB 0.995 32.674 31.700 -0.034 0.000 1.114 41 K N 0.714 121.063 120.400 -0.084 0.000 2.074 41 K HA -0.189 4.131 4.320 0.000 0.000 0.209 41 K C 1.669 178.305 176.600 0.060 0.000 1.048 41 K CA 2.039 58.301 56.287 -0.042 0.000 0.926 41 K CB -0.439 32.075 32.500 0.023 0.000 0.713 41 K HN 0.504 nan 8.250 nan 0.000 0.444 42 N N 0.128 118.898 118.700 0.116 0.000 2.494 42 N HA -0.085 4.655 4.740 0.000 0.000 0.182 42 N C 1.436 177.130 175.510 0.307 0.000 1.076 42 N CA 0.879 54.078 53.050 0.249 0.000 0.908 42 N CB 0.171 38.747 38.487 0.149 0.000 0.967 42 N HN 0.047 nan 8.380 nan 0.000 0.449 43 V N -0.184 119.814 119.914 0.140 0.000 2.672 43 V HA 0.193 4.313 4.120 0.000 0.000 0.242 43 V C 1.057 177.184 176.094 0.056 0.000 1.059 43 V CA 0.835 63.218 62.300 0.139 0.000 1.081 43 V CB -0.205 31.660 31.823 0.071 0.000 0.752 43 V HN 0.307 nan 8.190 nan 0.000 0.472 44 M N 1.096 120.573 119.600 -0.205 0.000 4.125 44 M HA 0.543 5.023 4.480 0.000 0.000 0.476 44 M C -0.044 175.800 176.300 -0.761 0.000 1.980 44 M CA -0.281 54.781 55.300 -0.397 0.000 0.547 44 M CB 0.399 32.966 32.600 -0.054 0.000 1.434 44 M HN 0.139 nan 8.290 nan 0.000 0.548 45 G N 0.830 108.902 108.800 -1.213 0.000 2.415 45 G HA2 0.524 4.484 3.960 0.000 0.000 0.269 45 G HA3 0.524 4.484 3.960 0.000 0.000 0.269 45 G C -0.946 173.576 174.900 -0.630 0.000 1.209 45 G CA -0.168 44.536 45.100 -0.660 0.000 0.835 45 G HN 0.627 nan 8.290 nan 0.000 0.534 46 H N 0.765 119.920 119.070 0.142 0.000 2.690 46 H HA 0.383 4.939 4.556 0.000 0.000 0.368 46 H C -0.186 175.328 175.328 0.308 0.000 1.150 46 H CA -0.722 55.474 56.048 0.246 0.000 1.174 46 H CB 2.510 32.445 29.762 0.289 0.000 1.684 46 H HN 0.701 nan 8.280 nan 0.000 0.538 47 N N 0.398 119.397 118.700 0.498 0.000 3.038 47 N HA 0.266 5.006 4.740 0.000 0.000 0.307 47 N C -1.567 174.254 175.510 0.518 0.000 1.441 47 N CA -0.942 52.365 53.050 0.428 0.000 0.772 47 N CB 1.706 40.406 38.487 0.355 0.000 1.651 47 N HN 0.617 nan 8.380 nan 0.000 0.593 48 W N 0.333 121.750 121.300 0.194 0.000 2.781 48 W HA 0.703 5.363 4.660 -0.000 0.000 0.333 48 W C -1.987 174.534 176.519 0.003 0.000 1.047 48 W CA -0.517 56.889 57.345 0.102 0.000 1.236 48 W CB 1.304 30.721 29.460 -0.070 0.000 1.394 48 W HN 0.364 nan 8.180 nan 0.000 0.466 49 V N 7.186 126.708 119.914 -0.652 0.000 2.735 49 V HA 0.559 4.679 4.120 0.000 0.000 0.310 49 V C -1.113 174.243 176.094 -1.229 0.000 1.061 49 V CA -1.027 60.841 62.300 -0.721 0.000 0.913 49 V CB 1.554 33.032 31.823 -0.575 0.000 1.005 49 V HN 0.450 nan 8.190 nan 0.000 0.428 50 L N 4.169 124.896 121.223 -0.827 0.000 2.362 50 L HA 0.989 5.329 4.340 0.000 0.000 0.271 50 L C -0.130 176.574 176.870 -0.276 0.000 1.002 50 L CA 0.456 54.890 54.840 -0.677 0.000 0.818 50 L CB 2.093 43.762 42.059 -0.650 0.000 1.298 50 L HN 0.982 nan 8.230 nan 0.000 0.420 51 S N 0.399 116.078 115.700 -0.034 0.000 2.661 51 S HA 0.576 5.046 4.470 0.000 0.000 0.268 51 S C -0.702 174.069 174.600 0.286 0.000 1.162 51 S CA -0.294 57.995 58.200 0.148 0.000 0.817 51 S CB 0.651 63.977 63.200 0.209 0.000 1.141 51 S HN 0.912 nan 8.310 nan 0.000 0.477 52 T N -0.367 114.324 114.554 0.229 0.000 2.930 52 T HA 0.537 4.887 4.350 0.000 0.000 0.306 52 T C 1.665 176.401 174.700 0.061 0.000 1.045 52 T CA -0.183 61.973 62.100 0.092 0.000 1.134 52 T CB 0.594 69.471 68.868 0.015 0.000 0.961 52 T HN 1.401 nan 8.240 nan 0.000 0.545 53 A N 2.797 125.618 122.820 0.001 0.000 1.986 53 A HA 0.047 4.367 4.320 0.000 0.000 0.220 53 A C 2.632 180.196 177.584 -0.034 0.000 1.171 53 A CA 1.875 53.907 52.037 -0.008 0.000 0.640 53 A CB -1.434 17.543 19.000 -0.038 0.000 0.811 53 A HN 1.241 nan 8.150 nan 0.000 0.451 54 A N -0.191 122.606 122.820 -0.038 0.000 1.908 54 A HA -0.192 4.128 4.320 0.000 0.000 0.218 54 A C 1.614 179.183 177.584 -0.026 0.000 1.181 54 A CA 1.855 53.870 52.037 -0.037 0.000 0.627 54 A CB -0.457 18.521 19.000 -0.035 0.000 0.818 54 A HN 0.453 nan 8.150 nan 0.000 0.445 55 D N -1.106 119.295 120.400 0.002 0.000 2.340 55 D HA 0.043 4.683 4.640 0.000 0.000 0.220 55 D C 1.628 177.933 176.300 0.010 0.000 1.039 55 D CA 0.726 54.735 54.000 0.014 0.000 0.866 55 D CB 0.023 40.851 40.800 0.046 0.000 0.913 55 D HN 0.648 nan 8.370 nan 0.000 0.523 56 M N 0.515 120.096 119.600 -0.031 0.000 2.108 56 M HA -0.286 4.194 4.480 0.000 0.000 0.261 56 M C 2.072 178.161 176.300 -0.352 0.000 1.066 56 M CA 1.710 56.890 55.300 -0.200 0.000 1.107 56 M CB 0.068 32.496 32.600 -0.286 0.000 1.356 56 M HN -0.188 nan 8.290 nan 0.000 0.406 57 Q N 0.215 119.879 119.800 -0.228 0.000 2.046 57 Q HA 0.005 4.345 4.340 0.000 0.000 0.200 57 Q C 2.057 177.980 176.000 -0.127 0.000 0.975 57 Q CA 2.445 58.130 55.803 -0.196 0.000 0.836 57 Q CB -1.077 27.579 28.738 -0.136 0.000 0.896 57 Q HN 0.632 nan 8.270 nan 0.000 0.428 58 G N -0.107 108.648 108.800 -0.076 0.000 2.440 58 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 58 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 58 G C 1.460 176.350 174.900 -0.016 0.000 1.154 58 G CA 1.123 46.201 45.100 -0.038 0.000 0.767 58 G HN 0.306 nan 8.290 nan 0.000 0.552 59 V N 0.387 120.306 119.914 0.008 0.000 2.343 59 V HA -0.176 3.944 4.120 0.000 0.000 0.247 59 V C 3.029 179.160 176.094 0.061 0.000 1.051 59 V CA 1.512 63.857 62.300 0.074 0.000 1.036 59 V CB -0.380 31.573 31.823 0.218 0.000 0.654 59 V HN 0.255 nan 8.190 nan 0.000 0.451 60 V N -0.065 119.834 119.914 -0.024 0.000 2.295 60 V HA -0.279 3.841 4.120 0.000 0.000 0.246 60 V C 2.556 178.634 176.094 -0.028 0.000 1.049 60 V CA 2.683 64.963 62.300 -0.033 0.000 1.024 60 V CB -0.964 30.755 31.823 -0.172 0.000 0.648 60 V HN 0.638 nan 8.190 nan 0.000 0.447 61 T N -0.217 114.310 114.554 -0.045 0.000 2.643 61 T HA -0.188 4.162 4.350 0.000 0.000 0.264 61 T C 1.622 176.314 174.700 -0.013 0.000 1.045 61 T CA 1.752 63.829 62.100 -0.037 0.000 1.155 61 T CB -0.402 68.440 68.868 -0.043 0.000 0.863 61 T HN 0.489 nan 8.240 nan 0.000 0.420 62 D N 0.775 121.174 120.400 -0.001 0.000 2.269 62 D HA 0.024 4.664 4.640 0.000 0.000 0.208 62 D C 2.296 178.613 176.300 0.029 0.000 0.963 62 D CA 0.839 54.844 54.000 0.009 0.000 0.864 62 D CB -0.636 40.168 40.800 0.007 0.000 0.936 62 D HN 0.483 nan 8.370 nan 0.000 0.505 63 G N 0.964 109.791 108.800 0.045 0.000 2.414 63 G HA2 -0.248 3.712 3.960 0.000 0.000 0.215 63 G HA3 -0.248 3.712 3.960 0.000 0.000 0.215 63 G C 1.622 176.600 174.900 0.131 0.000 1.188 63 G CA 0.361 45.512 45.100 0.086 0.000 0.783 63 G HN 0.150 nan 8.290 nan 0.000 0.537 64 M N 0.726 120.365 119.600 0.065 0.000 2.106 64 M HA -0.154 4.326 4.480 0.000 0.000 0.259 64 M C 2.892 179.256 176.300 0.107 0.000 1.068 64 M CA 1.734 57.053 55.300 0.032 0.000 1.100 64 M CB -0.154 32.402 32.600 -0.074 0.000 1.351 64 M HN 0.341 nan 8.290 nan 0.000 0.404 65 A N -1.091 121.761 122.820 0.053 0.000 2.019 65 A HA -0.115 4.205 4.320 0.000 0.000 0.219 65 A C 2.011 179.615 177.584 0.034 0.000 1.164 65 A CA 1.908 53.966 52.037 0.035 0.000 0.644 65 A CB -0.630 18.378 19.000 0.013 0.000 0.805 65 A HN 0.537 nan 8.150 nan 0.000 0.449 66 S N -0.832 114.893 115.700 0.042 0.000 2.555 66 S HA 0.364 4.834 4.470 0.000 0.000 0.230 66 S C 1.069 175.627 174.600 -0.071 0.000 0.978 66 S CA 0.665 58.863 58.200 -0.004 0.000 0.934 66 S CB -0.695 62.507 63.200 0.003 0.000 0.766 66 S HN 1.691 nan 8.310 nan 0.000 0.533 67 G N 0.928 109.665 108.800 -0.105 0.000 2.733 67 G HA2 -0.165 3.795 3.960 0.000 0.000 0.686 67 G HA3 -0.165 3.795 3.960 0.000 0.000 0.686 67 G C 0.097 174.553 174.900 -0.740 0.000 1.373 67 G CA -0.257 44.664 45.100 -0.299 0.000 0.838 67 G HN 0.272 nan 8.290 nan 0.000 0.588 68 L N 0.733 121.479 121.223 -0.794 0.000 2.083 68 L HA -0.005 4.335 4.340 0.000 0.000 0.209 68 L C 2.767 179.423 176.870 -0.357 0.000 1.083 68 L CA 3.043 57.433 54.840 -0.750 0.000 0.752 68 L CB -0.452 41.428 42.059 -0.297 0.000 0.899 68 L HN 0.850 nan 8.230 nan 0.000 0.433 69 D N -1.329 118.935 120.400 -0.227 0.000 2.263 69 D HA -0.215 4.425 4.640 0.000 0.000 0.208 69 D C 0.896 177.128 176.300 -0.112 0.000 0.971 69 D CA 0.906 54.832 54.000 -0.124 0.000 0.867 69 D CB -0.238 40.511 40.800 -0.086 0.000 0.929 69 D HN 0.297 nan 8.370 nan 0.000 0.492 70 K N 0.822 121.125 120.400 -0.163 0.000 2.576 70 K HA 0.058 4.378 4.320 0.000 0.000 0.209 70 K C -0.242 176.301 176.600 -0.095 0.000 1.049 70 K CA -0.331 55.894 56.287 -0.103 0.000 1.140 70 K CB 0.192 32.639 32.500 -0.088 0.000 0.871 70 K HN -0.016 nan 8.250 nan 0.000 0.479 71 D N 0.385 120.717 120.400 -0.112 0.000 2.931 71 D HA -0.240 4.400 4.640 0.000 0.000 0.228 71 D C -0.616 175.751 176.300 0.112 0.000 1.180 71 D CA 0.743 54.748 54.000 0.007 0.000 0.784 71 D CB -1.444 39.419 40.800 0.105 0.000 1.093 71 D HN 0.340 nan 8.370 nan 0.000 0.421 72 Y N -2.271 118.045 120.300 0.027 0.000 3.168 72 Y HA -0.248 4.302 4.550 0.001 0.000 0.207 72 Y C 0.429 176.333 175.900 0.007 0.000 1.280 72 Y CA 0.600 58.698 58.100 -0.004 0.000 1.235 72 Y CB -1.436 37.014 38.460 -0.017 0.000 1.370 72 Y HN 0.358 nan 8.280 nan 0.000 0.537 73 L N 0.192 121.464 121.223 0.082 0.000 2.493 73 L HA 0.307 4.647 4.340 0.000 0.000 0.265 73 L C 0.065 176.925 176.870 -0.017 0.000 0.954 73 L CA -1.154 53.696 54.840 0.016 0.000 0.844 73 L CB 2.062 44.070 42.059 -0.086 0.000 1.302 73 L HN 0.031 nan 8.230 nan 0.000 0.405 74 K N 4.636 125.028 120.400 -0.012 0.000 2.419 74 K HA 0.130 4.450 4.320 0.000 0.000 0.282 74 K C -2.219 174.364 176.600 -0.029 0.000 1.056 74 K CA -1.169 55.110 56.287 -0.013 0.000 1.035 74 K CB 0.578 33.076 32.500 -0.004 0.000 0.921 74 K HN 0.191 nan 8.250 nan 0.000 0.472 75 P HA -0.187 nan 4.420 nan 0.000 0.255 75 P C -1.116 176.181 177.300 -0.005 0.000 1.132 75 P CA 0.960 64.054 63.100 -0.010 0.000 0.766 75 P CB 0.132 31.829 31.700 -0.005 0.000 0.715 76 D N 0.570 120.970 120.400 0.000 0.000 2.686 76 D HA -0.211 4.429 4.640 0.000 0.000 0.235 76 D C 0.048 176.351 176.300 0.005 0.000 1.160 76 D CA 0.915 54.922 54.000 0.012 0.000 0.645 76 D CB -0.848 39.964 40.800 0.019 0.000 1.039 76 D HN 0.442 nan 8.370 nan 0.000 0.423 77 D N 0.429 120.821 120.400 -0.013 0.000 2.389 77 D HA 0.035 4.675 4.640 0.000 0.000 0.263 77 D C 1.309 177.613 176.300 0.006 0.000 1.255 77 D CA 0.364 54.358 54.000 -0.009 0.000 0.914 77 D CB 0.743 41.526 40.800 -0.029 0.000 1.116 77 D HN 0.186 nan 8.370 nan 0.000 0.502 78 S N 3.952 119.662 115.700 0.017 0.000 2.442 78 S HA -0.138 4.332 4.470 0.000 0.000 0.236 78 S C 1.591 176.210 174.600 0.032 0.000 1.007 78 S CA 0.584 58.800 58.200 0.026 0.000 0.965 78 S CB 0.075 63.289 63.200 0.024 0.000 0.773 78 S HN 0.520 nan 8.310 nan 0.000 0.504 79 R N 0.565 121.084 120.500 0.031 0.000 2.246 79 R HA 0.243 4.583 4.340 0.000 0.000 0.199 79 R C -0.243 176.082 176.300 0.042 0.000 0.984 79 R CA 0.092 56.218 56.100 0.044 0.000 1.015 79 R CB 0.004 30.334 30.300 0.050 0.000 0.930 79 R HN 0.254 nan 8.270 nan 0.000 0.475 80 V N 1.931 121.857 119.914 0.020 0.000 2.470 80 V HA 0.018 4.138 4.120 0.000 0.000 0.276 80 V C 1.480 177.581 176.094 0.012 0.000 1.040 80 V CA 0.241 62.538 62.300 -0.005 0.000 1.008 80 V CB 1.123 32.922 31.823 -0.039 0.000 0.990 80 V HN 0.183 nan 8.190 nan 0.000 0.477 81 I N 3.664 124.216 120.570 -0.030 0.000 2.277 81 I HA 0.132 4.302 4.170 0.000 0.000 0.243 81 I C 1.109 177.205 176.117 -0.034 0.000 1.094 81 I CA 1.349 62.627 61.300 -0.038 0.000 1.393 81 I CB 0.163 38.096 38.000 -0.111 0.000 1.078 81 I HN 0.719 nan 8.210 nan 0.000 0.417 82 A N -0.384 122.379 122.820 -0.095 0.000 2.547 82 A HA 0.671 4.991 4.320 0.000 0.000 0.297 82 A C -1.311 176.336 177.584 0.105 0.000 1.056 82 A CA -0.414 51.615 52.037 -0.014 0.000 0.688 82 A CB 0.731 19.596 19.000 -0.226 0.000 1.282 82 A HN 0.487 nan 8.150 nan 0.000 0.400 83 H N -1.202 117.914 119.070 0.076 0.000 3.012 83 H HA 0.808 5.364 4.556 -0.000 0.000 0.367 83 H C 0.067 175.500 175.328 0.176 0.000 1.211 83 H CA -0.212 55.906 56.048 0.117 0.000 1.139 83 H CB 1.187 30.972 29.762 0.039 0.000 1.838 83 H HN 0.718 nan 8.280 nan 0.000 0.550 84 T N -0.767 113.918 114.554 0.218 0.000 2.924 84 T HA 0.439 4.789 4.350 0.000 0.000 0.301 84 T C 0.046 174.843 174.700 0.161 0.000 1.120 84 T CA -1.112 61.051 62.100 0.105 0.000 0.940 84 T CB 0.612 69.574 68.868 0.158 0.000 1.591 84 T HN 0.493 nan 8.240 nan 0.000 0.578 85 K N -0.109 120.376 120.400 0.141 0.000 2.132 85 K HA 0.515 4.835 4.320 0.000 0.000 0.241 85 K C -0.649 176.070 176.600 0.199 0.000 1.000 85 K CA -1.012 55.374 56.287 0.164 0.000 0.911 85 K CB 1.150 33.712 32.500 0.104 0.000 1.093 85 K HN 0.509 nan 8.250 nan 0.000 0.460 86 L N 2.831 124.173 121.223 0.198 0.000 2.325 86 L HA 0.267 4.607 4.340 0.000 0.000 0.284 86 L C -0.318 176.654 176.870 0.171 0.000 1.089 86 L CA 0.060 55.036 54.840 0.227 0.000 0.836 86 L CB -0.427 41.779 42.059 0.246 0.000 1.184 86 L HN 0.493 nan 8.230 nan 0.000 0.444 87 I N 2.068 122.749 120.570 0.186 0.000 2.562 87 I HA 0.901 5.071 4.170 0.000 0.000 0.301 87 I C 0.518 176.690 176.117 0.091 0.000 1.003 87 I CA -0.574 60.807 61.300 0.136 0.000 1.127 87 I CB 1.678 39.771 38.000 0.155 0.000 1.304 87 I HN 0.567 nan 8.210 nan 0.000 0.446 88 G N 2.458 111.231 108.800 -0.045 0.000 2.557 88 G HA2 0.500 4.460 3.960 0.000 0.000 0.302 88 G HA3 0.500 4.460 3.960 0.000 0.000 0.302 88 G C -0.399 174.181 174.900 -0.533 0.000 1.311 88 G CA -0.629 44.308 45.100 -0.272 0.000 1.030 88 G HN 0.912 nan 8.290 nan 0.000 0.509 89 S N -1.318 113.954 115.700 -0.714 0.000 2.558 89 S HA 0.365 4.835 4.470 0.000 0.000 0.288 89 S C 1.481 175.988 174.600 -0.155 0.000 1.318 89 S CA 0.505 58.416 58.200 -0.480 0.000 1.056 89 S CB 0.795 63.848 63.200 -0.245 0.000 0.853 89 S HN 2.340 nan 8.310 nan 0.000 0.505 90 G N 1.191 109.973 108.800 -0.031 0.000 2.212 90 G HA2 -0.259 3.701 3.960 0.000 0.000 0.267 90 G HA3 -0.259 3.701 3.960 0.000 0.000 0.267 90 G C -0.101 174.800 174.900 0.001 0.000 1.002 90 G CA 0.736 45.837 45.100 0.000 0.000 0.729 90 G HN 0.839 nan 8.290 nan 0.000 0.517 91 E N -0.677 119.527 120.200 0.006 0.000 2.243 91 E HA 0.702 5.052 4.350 0.000 0.000 0.260 91 E C -0.035 176.599 176.600 0.056 0.000 0.985 91 E CA -0.847 55.566 56.400 0.022 0.000 0.858 91 E CB 1.693 31.402 29.700 0.016 0.000 1.210 91 E HN 0.189 nan 8.360 nan 0.000 0.411 92 K N 1.269 121.693 120.400 0.041 0.000 2.527 92 K HA 0.339 4.659 4.320 0.000 0.000 0.260 92 K C -2.086 174.526 176.600 0.021 0.000 0.937 92 K CA -0.479 55.828 56.287 0.033 0.000 0.826 92 K CB 2.157 34.662 32.500 0.008 0.000 1.359 92 K HN 0.480 nan 8.250 nan 0.000 0.434 93 D N 0.091 120.497 120.400 0.009 0.000 2.609 93 D HA 0.473 5.113 4.640 0.000 0.000 0.239 93 D C -1.802 174.469 176.300 -0.049 0.000 1.229 93 D CA -0.138 53.858 54.000 -0.007 0.000 0.808 93 D CB 2.367 43.180 40.800 0.022 0.000 1.448 93 D HN 0.379 nan 8.370 nan 0.000 0.433 94 S N 0.322 115.982 115.700 -0.065 0.000 2.541 94 S HA 0.719 5.189 4.470 0.000 0.000 0.280 94 S C -1.448 173.101 174.600 -0.085 0.000 1.112 94 S CA -0.696 57.439 58.200 -0.108 0.000 0.925 94 S CB 1.860 64.990 63.200 -0.117 0.000 1.067 94 S HN 0.413 nan 8.310 nan 0.000 0.479 95 V N 2.274 122.135 119.914 -0.089 0.000 2.962 95 V HA 0.859 4.979 4.120 0.000 0.000 0.313 95 V C -1.120 175.000 176.094 0.043 0.000 1.099 95 V CA -0.096 62.194 62.300 -0.016 0.000 0.971 95 V CB 2.420 34.259 31.823 0.027 0.000 1.028 95 V HN 0.956 nan 8.190 nan 0.000 0.430 96 T N 5.905 120.519 114.554 0.099 0.000 2.912 96 T HA 0.754 5.104 4.350 0.000 0.000 0.299 96 T C -1.125 173.727 174.700 0.253 0.000 1.052 96 T CA -0.181 61.986 62.100 0.112 0.000 0.996 96 T CB 1.343 70.199 68.868 -0.020 0.000 1.070 96 T HN 0.713 nan 8.240 nan 0.000 0.465 97 F N -0.882 119.094 119.950 0.043 0.000 2.620 97 F HA 0.773 5.300 4.527 -0.000 0.000 0.320 97 F C -0.710 175.118 175.800 0.047 0.000 1.069 97 F CA -1.622 56.409 58.000 0.052 0.000 0.953 97 F CB 0.632 39.679 39.000 0.079 0.000 1.322 97 F HN 0.209 nan 8.300 nan 0.000 0.479 98 D N 1.160 121.649 120.400 0.148 0.000 2.264 98 D HA 0.242 4.882 4.640 0.000 0.000 0.250 98 D C 1.045 177.391 176.300 0.077 0.000 1.113 98 D CA -0.181 53.848 54.000 0.048 0.000 0.871 98 D CB 2.313 43.146 40.800 0.056 0.000 1.167 98 D HN 0.460 nan 8.370 nan 0.000 0.447 99 V N 2.197 122.099 119.914 -0.021 0.000 2.970 99 V HA -0.184 3.936 4.120 0.000 0.000 0.260 99 V C 2.041 178.148 176.094 0.023 0.000 1.100 99 V CA 1.486 63.774 62.300 -0.018 0.000 1.122 99 V CB -0.457 31.315 31.823 -0.084 0.000 0.721 99 V HN 0.533 nan 8.190 nan 0.000 0.483 100 S N 0.065 115.784 115.700 0.032 0.000 2.474 100 S HA -0.142 4.328 4.470 0.000 0.000 0.235 100 S C 1.711 176.346 174.600 0.057 0.000 0.997 100 S CA 0.748 58.972 58.200 0.040 0.000 0.949 100 S CB -0.309 62.912 63.200 0.035 0.000 0.766 100 S HN 0.652 nan 8.310 nan 0.000 0.517 101 K N 0.748 121.190 120.400 0.071 0.000 2.366 101 K HA 0.174 4.494 4.320 0.000 0.000 0.198 101 K C 0.073 176.712 176.600 0.065 0.000 1.044 101 K CA 0.397 56.729 56.287 0.076 0.000 0.973 101 K CB -0.202 32.351 32.500 0.089 0.000 0.767 101 K HN 0.388 nan 8.250 nan 0.000 0.475 102 L N 2.052 123.296 121.223 0.036 0.000 2.264 102 L HA 0.249 4.589 4.340 0.000 0.000 0.289 102 L C -0.100 176.860 176.870 0.150 0.000 1.044 102 L CA -0.566 54.283 54.840 0.015 0.000 0.807 102 L CB 1.032 43.016 42.059 -0.125 0.000 1.192 102 L HN -0.043 nan 8.230 nan 0.000 0.425 103 K N 2.972 123.543 120.400 0.284 0.000 2.172 103 K HA 0.195 4.515 4.320 0.000 0.000 0.276 103 K C -0.217 176.498 176.600 0.193 0.000 1.013 103 K CA -0.567 55.835 56.287 0.193 0.000 0.913 103 K CB 1.237 33.832 32.500 0.160 0.000 1.055 103 K HN 0.485 nan 8.250 nan 0.000 0.461 104 E N 2.067 122.337 120.200 0.116 0.000 2.360 104 E HA 0.135 4.485 4.350 0.000 0.000 0.269 104 E C 0.531 177.163 176.600 0.054 0.000 1.022 104 E CA 1.117 57.570 56.400 0.089 0.000 0.887 104 E CB 0.462 30.197 29.700 0.059 0.000 0.990 104 E HN 0.803 nan 8.360 nan 0.000 0.426 105 G N 3.410 112.233 108.800 0.039 0.000 2.199 105 G HA2 -0.316 3.644 3.960 0.000 0.000 0.254 105 G HA3 -0.316 3.644 3.960 0.000 0.000 0.254 105 G C 0.240 175.113 174.900 -0.045 0.000 0.982 105 G CA 0.352 45.453 45.100 0.002 0.000 0.632 105 G HN 0.597 nan 8.290 nan 0.000 0.529 106 E N 0.177 120.326 120.200 -0.085 0.000 2.283 106 E HA 0.568 4.918 4.350 0.000 0.000 0.267 106 E C 0.053 176.400 176.600 -0.423 0.000 1.045 106 E CA -0.579 55.671 56.400 -0.251 0.000 0.884 106 E CB 0.581 30.105 29.700 -0.293 0.000 1.106 106 E HN 0.367 nan 8.360 nan 0.000 0.408 107 Q N 1.650 121.164 119.800 -0.477 0.000 2.256 107 Q HA 0.321 4.661 4.340 0.000 0.000 0.257 107 Q C -1.560 174.130 176.000 -0.516 0.000 0.936 107 Q CA -0.517 55.075 55.803 -0.351 0.000 0.903 107 Q CB 1.296 29.932 28.738 -0.170 0.000 1.263 107 Q HN 0.409 nan 8.270 nan 0.000 0.440 108 Y N 0.997 121.320 120.300 0.039 0.000 2.477 108 Y HA 0.478 5.028 4.550 -0.000 0.000 0.347 108 Y C -0.152 175.784 175.900 0.060 0.000 0.981 108 Y CA -0.835 57.294 58.100 0.049 0.000 1.033 108 Y CB 1.648 40.141 38.460 0.055 0.000 1.245 108 Y HN 0.392 nan 8.280 nan 0.000 0.455 109 M N 3.964 123.701 119.600 0.229 0.000 2.535 109 M HA 0.485 4.965 4.480 0.000 0.000 0.314 109 M C -1.146 175.271 176.300 0.194 0.000 1.153 109 M CA -0.761 54.642 55.300 0.171 0.000 0.924 109 M CB 2.046 34.739 32.600 0.154 0.000 1.710 109 M HN 0.677 nan 8.290 nan 0.000 0.451 110 F N 1.261 121.263 119.950 0.087 0.000 2.538 110 F HA 0.960 5.487 4.527 -0.000 0.000 0.325 110 F C -1.063 174.792 175.800 0.092 0.000 1.066 110 F CA -1.237 56.587 58.000 -0.292 0.000 0.946 110 F CB 1.144 39.944 39.000 -0.333 0.000 1.199 110 F HN 0.556 nan 8.300 nan 0.000 0.473 111 F N -0.465 119.566 119.950 0.135 0.000 2.900 111 F HA 0.545 5.072 4.527 -0.000 0.000 0.321 111 F C -1.732 174.230 175.800 0.270 0.000 1.160 111 F CA -1.905 56.220 58.000 0.209 0.000 0.890 111 F CB 0.486 39.495 39.000 0.016 0.000 1.334 111 F HN 0.854 nan 8.300 nan 0.000 0.459 112 C N 1.561 121.127 119.300 0.444 0.000 2.329 112 C HA 0.634 5.094 4.460 0.000 0.000 0.329 112 C C 1.346 176.579 174.990 0.404 0.000 1.275 112 C CA 0.583 59.847 59.018 0.410 0.000 1.726 112 C CB 0.664 28.621 27.740 0.361 0.000 2.291 112 C HN 1.020 nan 8.230 nan 0.000 0.514 113 T N 2.066 116.832 114.554 0.354 0.000 3.129 113 T HA 0.128 4.478 4.350 0.000 0.000 0.251 113 T C 0.339 175.066 174.700 0.045 0.000 1.117 113 T CA -0.136 62.108 62.100 0.241 0.000 1.034 113 T CB -0.359 68.650 68.868 0.235 0.000 0.968 113 T HN 0.632 nan 8.240 nan 0.000 0.526 114 F N 3.881 123.751 119.950 -0.134 0.000 2.608 114 F HA 0.269 4.796 4.527 0.000 0.000 0.380 114 F C -2.241 173.212 175.800 -0.577 0.000 1.083 114 F CA -2.373 55.299 58.000 -0.548 0.000 1.266 114 F CB 0.395 38.993 39.000 -0.670 0.000 1.076 114 F HN -0.027 nan 8.300 nan 0.000 0.574 115 P HA 0.120 nan 4.420 nan 0.000 0.258 115 P C 0.398 177.625 177.300 -0.121 0.000 1.187 115 P CA 1.639 64.437 63.100 -0.503 0.000 0.767 115 P CB 0.233 31.568 31.700 -0.609 0.000 0.770 116 G N 2.557 111.365 108.800 0.014 0.000 2.259 116 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 116 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 116 G C 1.112 176.147 174.900 0.225 0.000 1.001 116 G CA -0.080 45.102 45.100 0.138 0.000 0.627 116 G HN 0.620 nan 8.290 nan 0.000 0.501 117 H N 1.262 120.366 119.070 0.057 0.000 2.436 117 H HA -0.013 4.543 4.556 0.000 0.000 0.294 117 H C 3.004 178.316 175.328 -0.027 0.000 1.048 117 H CA 1.407 57.483 56.048 0.046 0.000 1.353 117 H CB 0.125 29.974 29.762 0.146 0.000 1.414 117 H HN 0.612 nan 8.280 nan 0.000 0.536 118 S N 1.401 117.155 115.700 0.090 0.000 2.387 118 S HA -0.228 4.242 4.470 0.000 0.000 0.230 118 S C 2.419 176.984 174.600 -0.059 0.000 1.035 118 S CA 0.870 59.070 58.200 -0.000 0.000 1.014 118 S CB -0.491 62.660 63.200 -0.083 0.000 0.836 118 S HN 0.457 nan 8.310 nan 0.000 0.466 119 A N 1.587 124.375 122.820 -0.052 0.000 1.986 119 A HA 0.058 4.378 4.320 0.000 0.000 0.220 119 A C 2.222 179.763 177.584 -0.072 0.000 1.171 119 A CA 1.666 53.666 52.037 -0.062 0.000 0.640 119 A CB -0.577 18.396 19.000 -0.045 0.000 0.811 119 A HN 0.609 nan 8.150 nan 0.000 0.451 120 L N -1.867 119.298 121.223 -0.095 0.000 2.672 120 L HA 0.184 4.524 4.340 0.000 0.000 0.236 120 L C 0.137 176.906 176.870 -0.168 0.000 1.092 120 L CA 0.065 54.837 54.840 -0.112 0.000 0.887 120 L CB 0.138 42.126 42.059 -0.118 0.000 1.168 120 L HN 0.286 nan 8.230 nan 0.000 0.502 121 E N 3.040 123.090 120.200 -0.250 0.000 2.373 121 E HA 0.233 4.583 4.350 0.000 0.000 0.233 121 E C -0.588 175.891 176.600 -0.202 0.000 1.035 121 E CA -0.113 55.974 56.400 -0.521 0.000 0.930 121 E CB 0.668 29.808 29.700 -0.932 0.000 1.278 121 E HN 0.262 nan 8.360 nan 0.000 0.452 122 K N -0.304 120.079 120.400 -0.029 0.000 2.575 122 K HA 0.772 5.092 4.320 0.000 0.000 0.279 122 K C -0.618 175.818 176.600 -0.274 0.000 0.969 122 K CA -1.058 55.210 56.287 -0.032 0.000 0.868 122 K CB 2.167 34.630 32.500 -0.061 0.000 1.457 122 K HN 0.255 nan 8.250 nan 0.000 0.426 123 G N 0.281 108.578 108.800 -0.838 0.000 2.619 123 G HA2 0.604 4.564 3.960 0.000 0.000 0.305 123 G HA3 0.604 4.564 3.960 0.000 0.000 0.305 123 G C -1.355 173.057 174.900 -0.813 0.000 1.330 123 G CA -0.587 43.916 45.100 -0.994 0.000 0.789 123 G HN 0.790 nan 8.290 nan 0.000 0.487 124 T N -1.777 112.581 114.554 -0.327 0.000 2.942 124 T HA 0.779 5.129 4.350 0.000 0.000 0.289 124 T C -0.761 174.128 174.700 0.314 0.000 1.044 124 T CA -0.702 61.403 62.100 0.008 0.000 1.023 124 T CB 2.175 71.064 68.868 0.036 0.000 1.123 124 T HN 0.787 nan 8.240 nan 0.000 0.512 125 L N 0.600 122.009 121.223 0.311 0.000 2.431 125 L HA 0.698 5.038 4.340 0.000 0.000 0.266 125 L C -1.125 175.897 176.870 0.253 0.000 0.978 125 L CA -0.333 54.701 54.840 0.324 0.000 0.822 125 L CB 2.426 44.695 42.059 0.351 0.000 1.310 125 L HN 0.892 nan 8.230 nan 0.000 0.409 126 T N 5.246 119.906 114.554 0.177 0.000 2.840 126 T HA 0.359 4.709 4.350 0.000 0.000 0.287 126 T C -0.819 173.935 174.700 0.091 0.000 0.991 126 T CA -0.379 61.808 62.100 0.146 0.000 0.964 126 T CB 1.443 70.374 68.868 0.105 0.000 0.954 126 T HN 0.404 nan 8.240 nan 0.000 0.438 127 L N 5.024 126.318 121.223 0.118 0.000 2.349 127 L HA 0.610 4.950 4.340 0.000 0.000 0.275 127 L C 0.048 176.947 176.870 0.049 0.000 1.115 127 L CA 0.054 54.927 54.840 0.055 0.000 0.820 127 L CB 0.553 42.671 42.059 0.097 0.000 1.135 127 L HN 0.855 nan 8.230 nan 0.000 0.445 128 K N 0.000 120.414 120.400 0.024 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.304 56.287 0.028 0.000 0.838 128 K CB 0.000 32.517 32.500 0.029 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543