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 1a78_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASAGVAVTNL NLKPGHCVEI KGSIPPDCKG FAVNLGEDAS NFLLHFNARF DATA SEQUENCE DLHGDVNKIV CNSKEADAWG SEQREEVFPF QQGAEVMVCF EYQTQKIIIK DATA SEQUENCE FSSGDQFSFP VRKVLPSIPF LSLEGLAFKS ITTE 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 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.053 52.037 0.027 0.000 0.836 1 A CB 0.000 19.008 19.000 0.014 0.000 0.831 2 S N -1.497 114.230 115.700 0.045 0.000 2.688 2 S HA 0.839 4.471 4.470 -1.398 0.000 0.266 2 S C -0.698 173.939 174.600 0.063 0.000 1.061 2 S CA -0.228 58.003 58.200 0.051 0.000 0.844 2 S CB 0.723 63.954 63.200 0.051 0.000 1.103 2 S HN 2.090 nan 8.310 nan 0.000 0.471 3 A N 0.261 123.121 122.820 0.066 0.000 2.408 3 A HA 0.874 4.356 4.320 -1.398 0.000 0.295 3 A C 0.288 177.914 177.584 0.071 0.000 1.040 3 A CA -0.212 51.868 52.037 0.072 0.000 0.707 3 A CB 0.964 20.002 19.000 0.064 0.000 1.235 3 A HN 1.879 nan 8.150 nan 0.000 0.418 4 G N 0.434 109.279 108.800 0.075 0.000 2.554 4 G HA2 0.449 3.570 3.960 -1.398 0.000 0.238 4 G HA3 0.449 3.570 3.960 -1.398 0.000 0.238 4 G C 0.146 175.056 174.900 0.016 0.000 1.259 4 G CA -0.018 45.114 45.100 0.054 0.000 0.843 4 G HN 1.169 nan 8.290 nan 0.000 0.582 5 V N 0.692 120.584 119.914 -0.038 0.000 2.953 5 V HA 0.628 3.909 4.120 -1.398 0.000 0.304 5 V C 0.653 176.648 176.094 -0.165 0.000 1.073 5 V CA 0.214 62.438 62.300 -0.125 0.000 1.064 5 V CB 1.391 33.025 31.823 -0.314 0.000 1.047 5 V HN 1.161 nan 8.190 nan 0.000 0.478 6 A N 5.042 127.762 122.820 -0.166 0.000 2.371 6 A HA 0.813 4.294 4.320 -1.398 0.000 0.311 6 A C -1.296 176.145 177.584 -0.238 0.000 1.068 6 A CA -0.507 51.398 52.037 -0.221 0.000 0.744 6 A CB 1.923 20.924 19.000 0.001 0.000 1.239 6 A HN 0.789 nan 8.150 nan 0.000 0.435 7 V N 2.149 121.847 119.914 -0.360 0.000 2.531 7 V HA 0.658 3.940 4.120 -1.398 0.000 0.301 7 V C 0.176 176.184 176.094 -0.143 0.000 1.034 7 V CA -0.302 61.859 62.300 -0.232 0.000 0.865 7 V CB 1.688 33.361 31.823 -0.249 0.000 0.995 7 V HN 1.103 nan 8.190 nan 0.000 0.424 8 T N 0.655 115.209 114.554 -0.000 0.000 2.940 8 T HA 0.530 4.041 4.350 -1.398 0.000 0.288 8 T C 0.277 175.001 174.700 0.039 0.000 1.033 8 T CA -0.657 61.501 62.100 0.097 0.000 1.033 8 T CB 1.367 70.319 68.868 0.139 0.000 1.079 8 T HN 0.606 nan 8.240 nan 0.000 0.496 9 N N -0.466 118.265 118.700 0.052 0.000 2.747 9 N HA -0.136 3.765 4.740 -1.398 0.000 0.249 9 N C 0.504 176.016 175.510 0.002 0.000 1.107 9 N CA 0.659 53.724 53.050 0.024 0.000 0.707 9 N CB -1.253 37.242 38.487 0.015 0.000 1.054 9 N HN 0.696 nan 8.380 nan 0.000 0.555 10 L N 1.144 122.364 121.223 -0.005 0.000 2.083 10 L HA -0.001 3.501 4.340 -1.398 0.000 0.209 10 L C 0.440 177.300 176.870 -0.017 0.000 1.083 10 L CA 1.932 56.755 54.840 -0.028 0.000 0.752 10 L CB -0.466 41.562 42.059 -0.051 0.000 0.899 10 L HN 0.344 nan 8.230 nan 0.000 0.433 11 N N -0.469 118.232 118.700 0.001 0.000 2.714 11 N HA -0.230 3.671 4.740 -1.398 0.000 0.253 11 N C -0.661 174.851 175.510 0.003 0.000 1.024 11 N CA 0.938 53.991 53.050 0.006 0.000 0.726 11 N CB -1.503 36.979 38.487 -0.008 0.000 0.908 11 N HN 0.294 nan 8.380 nan 0.000 0.542 12 L N 0.224 121.468 121.223 0.034 0.000 2.360 12 L HA 0.261 3.762 4.340 -1.398 0.000 0.276 12 L C 0.392 177.387 176.870 0.208 0.000 1.121 12 L CA 0.358 55.251 54.840 0.087 0.000 0.845 12 L CB 0.435 42.550 42.059 0.094 0.000 1.143 12 L HN 0.067 nan 8.230 nan 0.000 0.452 13 K N 5.888 126.386 120.400 0.163 0.000 2.156 13 K HA 0.518 4.000 4.320 -1.398 0.000 0.250 13 K C -2.427 174.318 176.600 0.241 0.000 0.955 13 K CA -1.882 54.530 56.287 0.209 0.000 0.855 13 K CB 1.131 33.669 32.500 0.063 0.000 1.101 13 K HN 0.397 nan 8.250 nan 0.000 0.434 14 P HA -0.092 nan 4.420 nan 0.000 0.265 14 P C 0.406 177.625 177.300 -0.135 0.000 1.187 14 P CA 1.096 63.909 63.100 -0.478 0.000 0.766 14 P CB 0.371 31.803 31.700 -0.447 0.000 0.820 15 G N 0.423 109.100 108.800 -0.203 0.000 2.157 15 G HA2 -0.175 2.946 3.960 -1.398 0.000 0.248 15 G HA3 -0.175 2.946 3.960 -1.398 0.000 0.248 15 G C 0.168 174.785 174.900 -0.472 0.000 0.979 15 G CA -0.292 44.638 45.100 -0.283 0.000 0.650 15 G HN 0.676 nan 8.290 nan 0.000 0.529 16 H N -0.986 118.088 119.070 0.006 0.000 2.812 16 H HA 0.750 4.467 4.556 -1.398 0.000 0.355 16 H C 0.329 175.698 175.328 0.068 0.000 1.207 16 H CA 0.111 56.180 56.048 0.036 0.000 1.217 16 H CB 1.916 31.705 29.762 0.046 0.000 1.874 16 H HN 0.809 nan 8.280 nan 0.000 0.581 17 C N -0.240 119.173 119.300 0.188 0.000 3.090 17 C HA 0.795 4.416 4.460 -1.398 0.000 0.305 17 C C -0.830 174.224 174.990 0.106 0.000 1.292 17 C CA -0.686 58.407 59.018 0.125 0.000 1.482 17 C CB 0.763 28.535 27.740 0.054 0.000 1.897 17 C HN 0.590 nan 8.230 nan 0.000 0.469 18 V N 0.593 120.570 119.914 0.104 0.000 2.531 18 V HA 0.681 3.963 4.120 -1.398 0.000 0.301 18 V C -0.544 175.607 176.094 0.095 0.000 1.034 18 V CA -0.269 62.082 62.300 0.085 0.000 0.865 18 V CB 1.357 33.218 31.823 0.062 0.000 0.995 18 V HN 1.099 nan 8.190 nan 0.000 0.424 19 E N 3.479 123.710 120.200 0.051 0.000 2.165 19 E HA 0.649 4.160 4.350 -1.398 0.000 0.266 19 E C -1.731 174.896 176.600 0.044 0.000 0.889 19 E CA -0.803 55.608 56.400 0.018 0.000 0.756 19 E CB 1.900 31.595 29.700 -0.008 0.000 1.131 19 E HN 0.692 nan 8.360 nan 0.000 0.411 20 I N 4.089 124.690 120.570 0.052 0.000 2.412 20 I HA 0.309 3.640 4.170 -1.398 0.000 0.296 20 I C -0.141 176.000 176.117 0.041 0.000 0.987 20 I CA -0.502 60.842 61.300 0.073 0.000 1.180 20 I CB 1.527 39.590 38.000 0.104 0.000 1.340 20 I HN 0.245 nan 8.210 nan 0.000 0.455 21 K N 4.206 124.635 120.400 0.047 0.000 2.463 21 K HA 0.816 4.297 4.320 -1.398 0.000 0.255 21 K C -0.786 175.803 176.600 -0.018 0.000 0.942 21 K CA -0.360 55.930 56.287 0.005 0.000 0.814 21 K CB 1.649 34.147 32.500 -0.004 0.000 1.122 21 K HN 0.834 nan 8.250 nan 0.000 0.425 22 G N 0.579 109.344 108.800 -0.059 0.000 2.721 22 G HA2 0.462 3.583 3.960 -1.398 0.000 0.296 22 G HA3 0.462 3.583 3.960 -1.398 0.000 0.296 22 G C -1.545 173.278 174.900 -0.128 0.000 1.383 22 G CA -0.580 44.463 45.100 -0.095 0.000 0.788 22 G HN 0.514 nan 8.290 nan 0.000 0.500 23 S N -0.833 114.786 115.700 -0.136 0.000 2.532 23 S HA 0.687 4.318 4.470 -1.398 0.000 0.299 23 S C -0.594 173.920 174.600 -0.143 0.000 1.105 23 S CA -0.692 57.434 58.200 -0.123 0.000 1.018 23 S CB 1.373 64.520 63.200 -0.089 0.000 1.021 23 S HN 0.593 nan 8.310 nan 0.000 0.483 24 I N 3.589 124.079 120.570 -0.133 0.000 2.337 24 I HA 0.323 3.655 4.170 -1.398 0.000 0.291 24 I C -2.272 173.811 176.117 -0.057 0.000 1.046 24 I CA -2.367 58.876 61.300 -0.094 0.000 1.324 24 I CB 1.004 39.000 38.000 -0.007 0.000 1.409 24 I HN 0.407 nan 8.210 nan 0.000 0.494 25 P HA 0.010 nan 4.420 nan 0.000 0.267 25 P C -2.110 175.145 177.300 -0.076 0.000 1.200 25 P CA -0.894 62.183 63.100 -0.039 0.000 0.772 25 P CB 0.013 31.707 31.700 -0.010 0.000 0.855 26 P HA -0.001 nan 4.420 nan 0.000 0.254 26 P C -0.491 176.750 177.300 -0.098 0.000 1.631 26 P CA 0.683 63.726 63.100 -0.096 0.000 0.861 26 P CB -0.281 31.381 31.700 -0.062 0.000 1.663 27 D N -3.371 116.967 120.400 -0.102 0.000 2.902 27 D HA -0.061 3.740 4.640 -1.398 0.000 0.331 27 D C -0.353 175.918 176.300 -0.050 0.000 1.519 27 D CA -0.271 53.684 54.000 -0.075 0.000 0.925 27 D CB -1.560 39.218 40.800 -0.038 0.000 1.620 27 D HN 0.027 nan 8.370 nan 0.000 0.390 28 C N 2.011 121.268 119.300 -0.072 0.000 2.651 28 C HA 0.256 3.878 4.460 -1.398 0.000 0.410 28 C C 1.792 176.858 174.990 0.126 0.000 1.372 28 C CA 0.146 59.194 59.018 0.050 0.000 1.707 28 C CB -0.248 27.556 27.740 0.106 0.000 2.501 28 C HN 0.232 nan 8.230 nan 0.000 0.598 29 K N 3.491 123.990 120.400 0.164 0.000 2.167 29 K HA 0.246 3.727 4.320 -1.398 0.000 0.203 29 K C 1.005 177.774 176.600 0.282 0.000 1.052 29 K CA 1.009 57.398 56.287 0.171 0.000 0.956 29 K CB 0.124 32.657 32.500 0.054 0.000 0.735 29 K HN 0.944 nan 8.250 nan 0.000 0.451 30 G N 0.592 109.576 108.800 0.306 0.000 2.387 30 G HA2 0.406 3.527 3.960 -1.398 0.000 0.294 30 G HA3 0.406 3.527 3.960 -1.398 0.000 0.294 30 G C -1.770 173.277 174.900 0.245 0.000 1.509 30 G CA -0.985 44.235 45.100 0.200 0.000 0.806 30 G HN 0.098 nan 8.290 nan 0.000 0.546 31 F N -1.030 118.959 119.950 0.066 0.000 2.629 31 F HA 0.966 4.650 4.527 -1.406 0.000 0.316 31 F C -0.223 175.581 175.800 0.006 0.000 1.081 31 F CA -1.350 56.681 58.000 0.052 0.000 0.954 31 F CB 1.785 40.818 39.000 0.055 0.000 1.337 31 F HN 1.145 nan 8.300 nan 0.000 0.474 32 A N 1.164 124.159 122.820 0.291 0.000 2.515 32 A HA 0.806 4.287 4.320 -1.398 0.000 0.298 32 A C -2.052 175.648 177.584 0.192 0.000 1.059 32 A CA -0.876 51.236 52.037 0.124 0.000 0.698 32 A CB 1.825 20.856 19.000 0.052 0.000 1.289 32 A HN 0.926 nan 8.150 nan 0.000 0.404 33 V N 3.050 123.048 119.914 0.140 0.000 2.483 33 V HA 0.408 3.689 4.120 -1.398 0.000 0.297 33 V C -0.893 175.085 176.094 -0.193 0.000 1.027 33 V CA -0.890 61.415 62.300 0.009 0.000 0.855 33 V CB 1.693 33.564 31.823 0.080 0.000 0.995 33 V HN 0.841 nan 8.190 nan 0.000 0.424 34 N N 5.359 123.870 118.700 -0.315 0.000 2.392 34 N HA 0.622 4.523 4.740 -1.398 0.000 0.283 34 N C -1.136 174.124 175.510 -0.416 0.000 1.003 34 N CA -0.370 52.373 53.050 -0.512 0.000 0.892 34 N CB 2.734 40.672 38.487 -0.916 0.000 1.193 34 N HN 0.508 nan 8.380 nan 0.000 0.487 35 L N 1.535 122.569 121.223 -0.315 0.000 2.325 35 L HA 0.723 4.224 4.340 -1.398 0.000 0.281 35 L C 0.856 177.752 176.870 0.044 0.000 1.004 35 L CA -0.433 54.289 54.840 -0.196 0.000 0.823 35 L CB 1.663 43.534 42.059 -0.314 0.000 1.236 35 L HN 0.684 nan 8.230 nan 0.000 0.415 36 G N 2.034 110.952 108.800 0.197 0.000 2.704 36 G HA2 0.218 3.339 3.960 -1.398 0.000 0.118 36 G HA3 0.218 3.339 3.960 -1.398 0.000 0.118 36 G C -0.061 174.978 174.900 0.230 0.000 1.197 36 G CA -0.120 45.141 45.100 0.269 0.000 1.152 36 G HN 0.495 nan 8.290 nan 0.000 0.571 37 E N -0.309 119.989 120.200 0.163 0.000 2.391 37 E HA 0.266 3.778 4.350 -1.398 0.000 0.206 37 E C -0.495 176.016 176.600 -0.148 0.000 0.851 37 E CA 0.736 57.160 56.400 0.040 0.000 1.059 37 E CB 1.100 30.785 29.700 -0.026 0.000 1.065 37 E HN 0.565 nan 8.360 nan 0.000 0.512 38 D N -1.574 118.630 120.400 -0.326 0.000 2.738 38 D HA 0.203 4.005 4.640 -1.398 0.000 0.308 38 D C -0.571 175.363 176.300 -0.610 0.000 1.311 38 D CA -0.495 53.044 54.000 -0.769 0.000 0.799 38 D CB 0.204 40.720 40.800 -0.474 0.000 1.332 38 D HN -0.088 nan 8.370 nan 0.000 0.441 39 A N -0.599 121.881 122.820 -0.566 0.000 2.236 39 A HA 0.346 3.827 4.320 -1.398 0.000 0.214 39 A C 0.836 178.077 177.584 -0.573 0.000 1.287 39 A CA 0.649 52.523 52.037 -0.271 0.000 0.909 39 A CB -0.819 18.148 19.000 -0.055 0.000 0.839 39 A HN 0.358 nan 8.150 nan 0.000 0.486 40 S N -1.276 114.010 115.700 -0.690 0.000 2.817 40 S HA 0.160 3.791 4.470 -1.398 0.000 0.262 40 S C -0.335 173.850 174.600 -0.692 0.000 1.051 40 S CA -0.399 57.412 58.200 -0.648 0.000 1.185 40 S CB 0.175 63.140 63.200 -0.392 0.000 1.152 40 S HN 0.656 nan 8.310 nan 0.000 0.653 41 N N 0.988 119.260 118.700 -0.713 0.000 2.558 41 N HA 0.504 4.406 4.740 -1.398 0.000 0.285 41 N C -1.916 173.451 175.510 -0.239 0.000 1.112 41 N CA -0.234 52.559 53.050 -0.429 0.000 0.857 41 N CB 1.148 39.499 38.487 -0.226 0.000 1.376 41 N HN -0.032 nan 8.380 nan 0.000 0.526 42 F N 1.354 121.264 119.950 -0.066 0.000 2.507 42 F HA 0.405 3.846 4.527 -1.809 0.000 0.325 42 F C 0.738 176.576 175.800 0.063 0.000 1.116 42 F CA -1.151 56.865 58.000 0.026 0.000 0.930 42 F CB 1.576 40.626 39.000 0.082 0.000 1.146 42 F HN 0.302 nan 8.300 nan 0.000 0.447 43 L N 2.595 123.975 121.223 0.260 0.000 2.209 43 L HA 0.296 3.797 4.340 -1.398 0.000 0.207 43 L C -0.323 176.707 176.870 0.267 0.000 1.094 43 L CA 1.275 56.230 54.840 0.193 0.000 0.790 43 L CB -0.013 42.077 42.059 0.053 0.000 0.932 43 L HN 0.508 nan 8.230 nan 0.000 0.447 44 L N -0.914 120.416 121.223 0.179 0.000 2.516 44 L HA 0.368 3.870 4.340 -1.398 0.000 0.267 44 L C -1.543 175.349 176.870 0.036 0.000 0.957 44 L CA -0.546 54.337 54.840 0.071 0.000 0.860 44 L CB 1.281 43.328 42.059 -0.019 0.000 1.265 44 L HN 0.189 nan 8.230 nan 0.000 0.403 45 H N 4.724 123.791 119.070 -0.005 0.000 2.638 45 H HA 0.471 4.180 4.556 -1.411 0.000 0.303 45 H C -1.935 173.388 175.328 -0.009 0.000 1.034 45 H CA -0.494 55.561 56.048 0.011 0.000 1.225 45 H CB 0.897 30.878 29.762 0.365 0.000 1.394 45 H HN 0.556 nan 8.280 nan 0.000 0.477 46 F N 5.589 125.276 119.950 -0.438 0.000 2.361 46 F HA 0.345 4.028 4.527 -1.408 0.000 0.364 46 F C -0.738 174.798 175.800 -0.440 0.000 1.120 46 F CA -0.471 57.362 58.000 -0.279 0.000 1.102 46 F CB 0.425 39.449 39.000 0.039 0.000 1.183 46 F HN 0.646 nan 8.300 nan 0.000 0.476 47 N N 4.760 122.938 118.700 -0.870 0.000 2.443 47 N HA 0.599 4.501 4.740 -1.398 0.000 0.269 47 N C -1.390 173.673 175.510 -0.745 0.000 0.985 47 N CA -0.531 52.097 53.050 -0.703 0.000 0.921 47 N CB 1.171 39.369 38.487 -0.481 0.000 1.195 47 N HN 0.691 nan 8.380 nan 0.000 0.492 48 A N 4.051 126.331 122.820 -0.900 0.000 2.260 48 A HA 0.397 3.879 4.320 -1.398 0.000 0.312 48 A C -0.141 177.126 177.584 -0.529 0.000 1.321 48 A CA -0.511 51.062 52.037 -0.774 0.000 0.928 48 A CB 0.243 18.378 19.000 -1.442 0.000 1.158 48 A HN 0.714 nan 8.150 nan 0.000 0.542 49 R N 2.448 122.796 120.500 -0.253 0.000 2.255 49 R HA 0.422 3.924 4.340 -1.398 0.000 0.326 49 R C -0.476 175.612 176.300 -0.354 0.000 0.986 49 R CA -0.331 55.624 56.100 -0.241 0.000 0.847 49 R CB 0.722 30.910 30.300 -0.186 0.000 1.111 49 R HN 0.733 nan 8.270 nan 0.000 0.452 50 F N 0.556 120.489 119.950 -0.028 0.000 2.123 50 F HA -0.005 3.683 4.527 -1.399 0.000 0.289 50 F C 0.879 176.589 175.800 -0.150 0.000 1.099 50 F CA 0.981 58.941 58.000 -0.067 0.000 1.234 50 F CB 0.351 39.398 39.000 0.078 0.000 1.034 50 F HN 0.395 nan 8.300 nan 0.000 0.479 51 D N 0.022 120.471 120.400 0.083 0.000 2.351 51 D HA 0.379 4.181 4.640 -1.398 0.000 0.235 51 D C -1.808 174.459 176.300 -0.056 0.000 1.331 51 D CA 0.049 54.042 54.000 -0.012 0.000 0.959 51 D CB 0.510 41.317 40.800 0.012 0.000 1.432 51 D HN -0.023 nan 8.370 nan 0.000 0.544 52 L N 3.249 124.400 121.223 -0.121 0.000 2.592 52 L HA 0.398 3.900 4.340 -1.398 0.000 0.258 52 L C -0.465 176.259 176.870 -0.243 0.000 0.926 52 L CA -0.108 54.577 54.840 -0.259 0.000 0.885 52 L CB 1.331 43.194 42.059 -0.326 0.000 1.380 52 L HN 0.605 nan 8.230 nan 0.000 0.415 53 H N 3.462 122.511 119.070 -0.034 0.000 2.820 53 H HA -0.106 3.610 4.556 -1.399 0.000 0.295 53 H C 1.172 176.468 175.328 -0.053 0.000 1.187 53 H CA 1.282 57.302 56.048 -0.046 0.000 1.144 53 H CB -1.261 28.462 29.762 -0.066 0.000 1.354 53 H HN 1.348 nan 8.280 nan 0.000 0.395 54 G N -0.582 108.224 108.800 0.011 0.000 2.159 54 G HA2 -0.270 2.851 3.960 -1.398 0.000 0.256 54 G HA3 -0.270 2.851 3.960 -1.398 0.000 0.256 54 G C -0.252 174.623 174.900 -0.041 0.000 0.977 54 G CA 0.265 45.358 45.100 -0.013 0.000 0.652 54 G HN 0.591 nan 8.290 nan 0.000 0.531 55 D N -0.180 120.185 120.400 -0.059 0.000 2.192 55 D HA 0.557 4.358 4.640 -1.398 0.000 0.246 55 D C -0.420 175.795 176.300 -0.142 0.000 1.042 55 D CA -0.270 53.669 54.000 -0.102 0.000 0.847 55 D CB 2.480 43.216 40.800 -0.107 0.000 1.186 55 D HN 0.040 nan 8.370 nan 0.000 0.461 56 V N 2.691 122.497 119.914 -0.179 0.000 2.483 56 V HA 0.171 3.452 4.120 -1.398 0.000 0.297 56 V C -0.012 175.853 176.094 -0.382 0.000 1.027 56 V CA -0.774 61.398 62.300 -0.213 0.000 0.855 56 V CB 1.107 32.849 31.823 -0.135 0.000 0.995 56 V HN 0.694 nan 8.190 nan 0.000 0.424 57 N N 3.194 121.493 118.700 -0.669 0.000 2.714 57 N HA -0.212 3.689 4.740 -1.398 0.000 0.253 57 N C -0.416 174.378 175.510 -1.194 0.000 1.024 57 N CA 0.750 52.902 53.050 -1.496 0.000 0.726 57 N CB -0.444 37.504 38.487 -0.898 0.000 0.908 57 N HN 0.663 nan 8.380 nan 0.000 0.542 58 K N 0.867 120.812 120.400 -0.759 0.000 2.464 58 K HA 0.547 4.028 4.320 -1.398 0.000 0.253 58 K C -0.957 175.603 176.600 -0.066 0.000 0.933 58 K CA -0.670 55.461 56.287 -0.259 0.000 0.801 58 K CB 1.477 33.851 32.500 -0.210 0.000 1.271 58 K HN 0.072 nan 8.250 nan 0.000 0.430 59 I N 3.982 124.545 120.570 -0.011 0.000 2.325 59 I HA 0.210 3.541 4.170 -1.398 0.000 0.291 59 I C -0.663 175.322 176.117 -0.219 0.000 1.019 59 I CA -0.884 60.317 61.300 -0.165 0.000 1.302 59 I CB 1.541 39.456 38.000 -0.142 0.000 1.401 59 I HN 0.208 nan 8.210 nan 0.000 0.485 60 V N 6.443 126.187 119.914 -0.284 0.000 2.378 60 V HA 0.318 3.600 4.120 -1.398 0.000 0.288 60 V C -0.181 175.774 176.094 -0.232 0.000 1.016 60 V CA -0.495 61.687 62.300 -0.198 0.000 0.840 60 V CB 1.380 33.112 31.823 -0.153 0.000 0.994 60 V HN 0.811 nan 8.190 nan 0.000 0.431 61 C N 4.556 123.779 119.300 -0.128 0.000 2.397 61 C HA 0.858 4.480 4.460 -1.398 0.000 0.343 61 C C 0.283 175.180 174.990 -0.156 0.000 1.188 61 C CA -0.388 58.486 59.018 -0.241 0.000 1.992 61 C CB 1.452 28.977 27.740 -0.358 0.000 2.358 61 C HN 0.962 nan 8.230 nan 0.000 0.518 62 N N -0.393 118.188 118.700 -0.198 0.000 3.348 62 N HA 0.410 4.311 4.740 -1.398 0.000 0.233 62 N C -1.198 174.562 175.510 0.417 0.000 1.440 62 N CA -0.176 53.036 53.050 0.270 0.000 0.887 62 N CB 1.573 40.244 38.487 0.307 0.000 1.410 62 N HN 0.816 nan 8.380 nan 0.000 0.502 63 S N -0.024 116.018 115.700 0.571 0.000 2.689 63 S HA 0.778 4.409 4.470 -1.398 0.000 0.306 63 S C -0.816 174.003 174.600 0.366 0.000 1.104 63 S CA -0.716 57.773 58.200 0.481 0.000 0.973 63 S CB 2.500 65.954 63.200 0.422 0.000 1.121 63 S HN 0.629 nan 8.310 nan 0.000 0.523 64 K N 0.040 120.503 120.400 0.105 0.000 2.501 64 K HA 0.430 3.912 4.320 -1.398 0.000 0.252 64 K C -1.854 174.590 176.600 -0.260 0.000 0.934 64 K CA -0.256 55.853 56.287 -0.296 0.000 0.797 64 K CB 1.907 33.854 32.500 -0.922 0.000 1.270 64 K HN 0.844 nan 8.250 nan 0.000 0.431 65 E N 2.650 122.701 120.200 -0.247 0.000 2.265 65 E HA 0.405 3.917 4.350 -1.398 0.000 0.262 65 E C -1.126 175.346 176.600 -0.213 0.000 0.889 65 E CA -0.179 56.111 56.400 -0.184 0.000 0.789 65 E CB 1.471 31.121 29.700 -0.084 0.000 1.221 65 E HN 0.844 nan 8.360 nan 0.000 0.414 66 A N 4.992 127.672 122.820 -0.233 0.000 2.687 66 A HA -0.211 3.270 4.320 -1.398 0.000 0.299 66 A C 0.487 177.924 177.584 -0.245 0.000 1.497 66 A CA 1.188 53.099 52.037 -0.210 0.000 0.751 66 A CB -1.740 17.176 19.000 -0.139 0.000 1.048 66 A HN 0.975 nan 8.150 nan 0.000 0.464 67 D N -3.692 116.491 120.400 -0.362 0.000 3.079 67 D HA -0.193 3.608 4.640 -1.398 0.000 0.214 67 D C 0.152 176.214 176.300 -0.397 0.000 1.145 67 D CA 2.091 55.852 54.000 -0.399 0.000 0.958 67 D CB -1.460 39.187 40.800 -0.254 0.000 1.117 67 D HN 2.016 nan 8.370 nan 0.000 0.416 68 A N 0.145 122.744 122.820 -0.368 0.000 2.311 68 A HA 0.521 4.003 4.320 -1.398 0.000 0.306 68 A C -0.306 177.156 177.584 -0.204 0.000 1.189 68 A CA -0.601 51.295 52.037 -0.235 0.000 0.791 68 A CB 0.572 19.510 19.000 -0.103 0.000 1.172 68 A HN 0.153 nan 8.150 nan 0.000 0.481 69 W N 2.311 123.591 121.300 -0.035 0.000 2.210 69 W HA 0.417 4.249 4.660 -1.381 0.000 0.330 69 W C 1.105 177.641 176.519 0.030 0.000 1.334 69 W CA 0.866 58.210 57.345 -0.002 0.000 1.227 69 W CB 0.936 30.387 29.460 -0.016 0.000 1.178 69 W HN 0.916 nan 8.180 nan 0.000 0.560 70 G N 0.910 109.928 108.800 0.363 0.000 2.531 70 G HA2 0.314 3.435 3.960 -1.398 0.000 0.253 70 G HA3 0.314 3.435 3.960 -1.398 0.000 0.253 70 G C -0.720 174.321 174.900 0.236 0.000 1.439 70 G CA -0.769 44.481 45.100 0.249 0.000 1.056 70 G HN 0.374 nan 8.290 nan 0.000 0.555 71 S N 0.445 116.265 115.700 0.200 0.000 2.513 71 S HA 0.272 3.904 4.470 -1.398 0.000 0.276 71 S C -0.036 174.694 174.600 0.217 0.000 1.254 71 S CA -0.294 58.004 58.200 0.162 0.000 1.053 71 S CB 1.014 64.284 63.200 0.116 0.000 0.958 71 S HN 0.471 nan 8.310 nan 0.000 0.491 72 E N 1.920 122.215 120.200 0.159 0.000 2.383 72 E HA 0.122 3.633 4.350 -1.398 0.000 0.264 72 E C -0.031 176.678 176.600 0.182 0.000 1.050 72 E CA -0.166 56.328 56.400 0.158 0.000 0.896 72 E CB 0.552 30.281 29.700 0.047 0.000 0.982 72 E HN 0.494 nan 8.360 nan 0.000 0.424 73 Q N 2.970 122.913 119.800 0.239 0.000 2.339 73 Q HA 0.311 3.813 4.340 -1.398 0.000 0.268 73 Q C -1.146 174.910 176.000 0.093 0.000 1.027 73 Q CA -0.792 55.146 55.803 0.224 0.000 0.759 73 Q CB 0.919 29.929 28.738 0.453 0.000 1.244 73 Q HN 0.288 nan 8.270 nan 0.000 0.464 74 R N 1.840 122.349 120.500 0.015 0.000 2.457 74 R HA 0.382 3.883 4.340 -1.398 0.000 0.284 74 R C -0.803 175.428 176.300 -0.115 0.000 1.024 74 R CA -0.200 55.865 56.100 -0.058 0.000 1.025 74 R CB 1.081 31.347 30.300 -0.056 0.000 1.063 74 R HN 0.518 nan 8.270 nan 0.000 0.493 75 E N 1.649 121.740 120.200 -0.180 0.000 2.248 75 E HA 0.125 3.636 4.350 -1.398 0.000 0.267 75 E C -0.146 176.357 176.600 -0.162 0.000 0.877 75 E CA -0.404 55.839 56.400 -0.262 0.000 0.759 75 E CB 1.912 31.274 29.700 -0.564 0.000 1.182 75 E HN 0.530 nan 8.360 nan 0.000 0.418 76 E N 0.668 120.789 120.200 -0.131 0.000 2.072 76 E HA -0.040 3.471 4.350 -1.398 0.000 0.190 76 E C 0.796 177.360 176.600 -0.060 0.000 0.982 76 E CA 0.433 56.783 56.400 -0.084 0.000 0.803 76 E CB 0.295 29.955 29.700 -0.066 0.000 0.755 76 E HN 0.128 nan 8.360 nan 0.000 0.453 77 V N 1.319 121.185 119.914 -0.079 0.000 2.493 77 V HA -0.070 3.212 4.120 -1.398 0.000 0.292 77 V C -0.860 175.172 176.094 -0.102 0.000 1.016 77 V CA 0.789 63.041 62.300 -0.080 0.000 1.097 77 V CB 0.053 31.837 31.823 -0.065 0.000 0.947 77 V HN 0.168 nan 8.190 nan 0.000 0.479 78 F N 9.371 129.131 119.950 -0.317 0.000 2.710 78 F HA 0.527 4.214 4.527 -1.399 0.000 0.345 78 F C -1.485 173.983 175.800 -0.554 0.000 1.362 78 F CA -1.798 55.935 58.000 -0.444 0.000 1.175 78 F CB 1.551 40.399 39.000 -0.253 0.000 1.561 78 F HN 0.507 nan 8.300 nan 0.000 0.593 79 P HA -0.012 nan 4.420 nan 0.000 0.259 79 P C -0.625 176.264 177.300 -0.685 0.000 1.307 79 P CA 0.690 63.323 63.100 -0.779 0.000 0.768 79 P CB -0.451 30.783 31.700 -0.778 0.000 1.199 80 F N 0.644 120.395 119.950 -0.331 0.000 2.541 80 F HA 0.574 4.265 4.527 -1.394 0.000 0.331 80 F C 0.786 176.794 175.800 0.347 0.000 1.057 80 F CA -1.116 56.834 58.000 -0.082 0.000 0.975 80 F CB 1.104 39.939 39.000 -0.275 0.000 1.246 80 F HN -0.163 nan 8.300 nan 0.000 0.484 81 Q N -0.119 120.063 119.800 0.637 0.000 2.353 81 Q HA 0.400 3.901 4.340 -1.398 0.000 0.275 81 Q C -1.687 174.423 176.000 0.184 0.000 1.029 81 Q CA -1.186 54.900 55.803 0.473 0.000 0.848 81 Q CB 1.993 30.877 28.738 0.243 0.000 1.390 81 Q HN 0.668 nan 8.270 nan 0.000 0.401 82 Q N 0.463 120.106 119.800 -0.262 0.000 2.333 82 Q HA 0.229 3.730 4.340 -1.398 0.000 0.299 82 Q C 0.883 176.798 176.000 -0.142 0.000 1.067 82 Q CA 1.909 57.450 55.803 -0.437 0.000 0.943 82 Q CB 0.273 28.708 28.738 -0.505 0.000 1.233 82 Q HN 1.076 nan 8.270 nan 0.000 0.401 83 G N 0.530 109.265 108.800 -0.108 0.000 2.234 83 G HA2 -0.334 2.788 3.960 -1.398 0.000 0.260 83 G HA3 -0.334 2.788 3.960 -1.398 0.000 0.260 83 G C 0.329 175.217 174.900 -0.020 0.000 0.987 83 G CA 0.104 45.171 45.100 -0.055 0.000 0.625 83 G HN 0.897 nan 8.290 nan 0.000 0.532 84 A N -0.291 122.538 122.820 0.015 0.000 2.250 84 A HA 0.726 4.207 4.320 -1.398 0.000 0.283 84 A C 0.305 177.896 177.584 0.011 0.000 1.206 84 A CA 0.026 52.086 52.037 0.038 0.000 0.840 84 A CB 0.464 19.523 19.000 0.099 0.000 1.220 84 A HN 0.384 nan 8.150 nan 0.000 0.505 85 E N -0.330 119.881 120.200 0.019 0.000 2.158 85 E HA 0.478 3.989 4.350 -1.398 0.000 0.271 85 E C -1.230 175.382 176.600 0.020 0.000 0.911 85 E CA -0.562 55.831 56.400 -0.011 0.000 0.767 85 E CB 1.818 31.510 29.700 -0.013 0.000 1.120 85 E HN 0.387 nan 8.360 nan 0.000 0.405 86 V N 3.392 123.285 119.914 -0.036 0.000 2.743 86 V HA 0.383 3.664 4.120 -1.398 0.000 0.301 86 V C 0.267 176.388 176.094 0.044 0.000 1.057 86 V CA -0.454 61.856 62.300 0.016 0.000 1.006 86 V CB 1.386 33.095 31.823 -0.190 0.000 1.024 86 V HN 0.710 nan 8.190 nan 0.000 0.473 87 M N 3.901 123.578 119.600 0.128 0.000 2.037 87 M HA 0.397 4.039 4.480 -1.398 0.000 0.255 87 M C -1.548 174.789 176.300 0.062 0.000 0.914 87 M CA -0.090 55.252 55.300 0.069 0.000 0.986 87 M CB 1.568 34.203 32.600 0.057 0.000 1.947 87 M HN 0.509 nan 8.290 nan 0.000 0.419 88 V N 1.884 121.777 119.914 -0.035 0.000 2.581 88 V HA 0.599 3.881 4.120 -1.398 0.000 0.303 88 V C -0.299 175.541 176.094 -0.422 0.000 1.041 88 V CA -0.616 61.492 62.300 -0.320 0.000 0.907 88 V CB 2.089 33.667 31.823 -0.407 0.000 0.994 88 V HN 0.839 nan 8.190 nan 0.000 0.442 89 C N 3.989 122.888 119.300 -0.670 0.000 2.396 89 C HA 0.693 4.315 4.460 -1.398 0.000 0.321 89 C C -0.604 173.983 174.990 -0.672 0.000 1.233 89 C CA -0.860 57.881 59.018 -0.463 0.000 1.440 89 C CB 0.312 27.879 27.740 -0.288 0.000 2.110 89 C HN 0.702 nan 8.230 nan 0.000 0.473 90 F N 1.929 121.747 119.950 -0.219 0.000 2.402 90 F HA 0.436 4.142 4.527 -1.368 0.000 0.355 90 F C 0.418 176.165 175.800 -0.088 0.000 1.123 90 F CA -0.336 57.546 58.000 -0.197 0.000 1.021 90 F CB 0.972 39.860 39.000 -0.186 0.000 1.160 90 F HN 0.612 nan 8.300 nan 0.000 0.451 91 E N 3.562 123.807 120.200 0.076 0.000 2.156 91 E HA 0.150 3.661 4.350 -1.398 0.000 0.279 91 E C -1.612 175.104 176.600 0.193 0.000 0.965 91 E CA -0.777 55.681 56.400 0.096 0.000 0.789 91 E CB 0.951 30.659 29.700 0.013 0.000 1.098 91 E HN 0.543 nan 8.360 nan 0.000 0.397 92 Y N 4.671 125.007 120.300 0.059 0.000 2.383 92 Y HA 0.227 3.950 4.550 -1.379 0.000 0.344 92 Y C -0.839 175.090 175.900 0.048 0.000 0.986 92 Y CA -0.706 57.434 58.100 0.067 0.000 1.175 92 Y CB 0.588 39.096 38.460 0.080 0.000 1.152 92 Y HN 0.537 nan 8.280 nan 0.000 0.511 93 Q N 3.011 122.893 119.800 0.137 0.000 2.377 93 Q HA 0.245 3.746 4.340 -1.398 0.000 0.271 93 Q C 0.976 176.923 176.000 -0.089 0.000 1.077 93 Q CA -0.249 55.501 55.803 -0.087 0.000 0.820 93 Q CB 2.054 30.795 28.738 0.004 0.000 1.347 93 Q HN 0.771 nan 8.270 nan 0.000 0.444 94 T N -1.815 112.633 114.554 -0.177 0.000 2.881 94 T HA -0.263 3.248 4.350 -1.398 0.000 0.270 94 T C 1.499 176.248 174.700 0.080 0.000 1.068 94 T CA 1.830 63.900 62.100 -0.050 0.000 1.131 94 T CB -0.065 68.764 68.868 -0.065 0.000 0.871 94 T HN 0.704 nan 8.240 nan 0.000 0.479 95 Q N 1.254 121.087 119.800 0.054 0.000 2.165 95 Q HA 0.153 3.655 4.340 -1.398 0.000 0.197 95 Q C 1.056 177.111 176.000 0.090 0.000 0.952 95 Q CA 0.360 56.200 55.803 0.061 0.000 0.848 95 Q CB -0.036 28.721 28.738 0.032 0.000 0.931 95 Q HN 0.548 nan 8.270 nan 0.000 0.470 96 K N 0.236 120.708 120.400 0.121 0.000 2.533 96 K HA 0.448 3.929 4.320 -1.398 0.000 0.284 96 K C -1.623 175.105 176.600 0.213 0.000 1.025 96 K CA -0.870 55.507 56.287 0.150 0.000 0.900 96 K CB 1.218 33.782 32.500 0.106 0.000 1.519 96 K HN 0.119 nan 8.250 nan 0.000 0.432 97 I N 1.858 122.567 120.570 0.231 0.000 2.389 97 I HA 0.370 3.701 4.170 -1.398 0.000 0.288 97 I C -0.280 175.910 176.117 0.122 0.000 0.999 97 I CA -1.033 60.400 61.300 0.222 0.000 1.129 97 I CB 1.549 39.699 38.000 0.249 0.000 1.288 97 I HN 0.409 nan 8.210 nan 0.000 0.444 98 I N 7.018 127.612 120.570 0.041 0.000 2.342 98 I HA 0.280 3.611 4.170 -1.398 0.000 0.291 98 I C -0.490 175.468 176.117 -0.264 0.000 1.010 98 I CA -0.418 60.827 61.300 -0.091 0.000 1.308 98 I CB 1.024 38.984 38.000 -0.066 0.000 1.400 98 I HN 0.347 nan 8.210 nan 0.000 0.488 99 I N 7.520 127.776 120.570 -0.525 0.000 2.354 99 I HA 0.353 3.684 4.170 -1.398 0.000 0.292 99 I C -0.186 175.415 176.117 -0.859 0.000 0.989 99 I CA -0.279 60.465 61.300 -0.928 0.000 1.188 99 I CB 0.951 38.205 38.000 -1.244 0.000 1.342 99 I HN 0.409 nan 8.210 nan 0.000 0.457 100 K N 6.037 125.900 120.400 -0.894 0.000 2.378 100 K HA 0.654 4.135 4.320 -1.398 0.000 0.252 100 K C -1.329 174.798 176.600 -0.789 0.000 0.931 100 K CA -0.609 55.309 56.287 -0.614 0.000 0.794 100 K CB 2.124 34.421 32.500 -0.338 0.000 1.181 100 K HN 0.187 nan 8.250 nan 0.000 0.425 101 F N 0.058 119.935 119.950 -0.121 0.000 2.523 101 F HA 0.150 3.837 4.527 -1.400 0.000 0.329 101 F C 1.678 177.452 175.800 -0.043 0.000 1.061 101 F CA -0.704 57.257 58.000 -0.064 0.000 0.967 101 F CB 1.712 40.706 39.000 -0.012 0.000 1.218 101 F HN 0.569 nan 8.300 nan 0.000 0.480 102 S N -1.209 114.597 115.700 0.177 0.000 2.469 102 S HA -0.173 3.459 4.470 -1.398 0.000 0.238 102 S C 1.833 176.483 174.600 0.083 0.000 0.998 102 S CA 0.901 59.154 58.200 0.089 0.000 0.957 102 S CB -0.852 62.392 63.200 0.074 0.000 0.764 102 S HN 0.687 nan 8.310 nan 0.000 0.514 103 S N 1.135 116.903 115.700 0.114 0.000 2.474 103 S HA 0.260 3.891 4.470 -1.398 0.000 0.235 103 S C 1.783 176.416 174.600 0.055 0.000 0.997 103 S CA 0.812 59.047 58.200 0.058 0.000 0.949 103 S CB -0.806 62.397 63.200 0.005 0.000 0.766 103 S HN 1.288 nan 8.310 nan 0.000 0.517 104 G N 0.585 109.429 108.800 0.074 0.000 2.194 104 G HA2 -0.176 2.946 3.960 -1.398 0.000 0.236 104 G HA3 -0.176 2.946 3.960 -1.398 0.000 0.236 104 G C -0.401 174.544 174.900 0.075 0.000 0.987 104 G CA 0.039 45.170 45.100 0.052 0.000 0.635 104 G HN 0.553 nan 8.290 nan 0.000 0.520 105 D N 0.867 121.345 120.400 0.130 0.000 2.302 105 D HA 0.501 4.302 4.640 -1.398 0.000 0.248 105 D C 0.361 176.799 176.300 0.231 0.000 1.094 105 D CA 0.510 54.621 54.000 0.186 0.000 0.897 105 D CB 1.509 42.430 40.800 0.201 0.000 1.200 105 D HN 0.560 nan 8.370 nan 0.000 0.429 106 Q N 1.579 121.504 119.800 0.208 0.000 2.377 106 Q HA 0.544 4.046 4.340 -1.398 0.000 0.279 106 Q C -1.843 174.323 176.000 0.277 0.000 1.049 106 Q CA -0.830 55.048 55.803 0.125 0.000 0.825 106 Q CB 1.949 30.703 28.738 0.028 0.000 1.401 106 Q HN 0.474 nan 8.270 nan 0.000 0.404 107 F N -0.678 119.314 119.950 0.071 0.000 2.770 107 F HA 0.711 4.399 4.527 -1.399 0.000 0.313 107 F C -1.701 174.172 175.800 0.121 0.000 1.154 107 F CA -0.617 57.450 58.000 0.113 0.000 0.923 107 F CB 0.886 39.985 39.000 0.166 0.000 1.301 107 F HN 0.525 nan 8.300 nan 0.000 0.449 108 S N 1.306 117.173 115.700 0.278 0.000 2.638 108 S HA 0.857 4.489 4.470 -1.398 0.000 0.302 108 S C -1.652 173.216 174.600 0.447 0.000 1.096 108 S CA -0.611 57.705 58.200 0.194 0.000 0.953 108 S CB 2.397 65.684 63.200 0.144 0.000 1.107 108 S HN 0.960 nan 8.310 nan 0.000 0.503 109 F N 2.086 122.153 119.950 0.195 0.000 2.546 109 F HA 0.727 4.417 4.527 -1.396 0.000 0.320 109 F C -2.690 173.213 175.800 0.172 0.000 1.076 109 F CA -2.192 55.950 58.000 0.237 0.000 0.928 109 F CB 2.303 41.460 39.000 0.261 0.000 1.189 109 F HN 0.423 nan 8.300 nan 0.000 0.465 110 P HA 0.208 nan 4.420 nan 0.000 0.282 110 P C -1.084 176.112 177.300 -0.173 0.000 1.249 110 P CA -0.228 62.725 63.100 -0.244 0.000 0.806 110 P CB 1.868 33.409 31.700 -0.264 0.000 0.984 111 V N 5.258 125.187 119.914 0.025 0.000 2.470 111 V HA 0.134 3.415 4.120 -1.398 0.000 0.276 111 V C 1.807 177.936 176.094 0.058 0.000 1.040 111 V CA 0.284 62.650 62.300 0.109 0.000 1.008 111 V CB 0.119 32.057 31.823 0.192 0.000 0.990 111 V HN 0.551 nan 8.190 nan 0.000 0.477 112 R N 2.673 123.219 120.500 0.077 0.000 2.265 112 R HA 0.205 3.707 4.340 -1.398 0.000 0.194 112 R C 0.637 176.978 176.300 0.068 0.000 0.931 112 R CA 0.193 56.328 56.100 0.058 0.000 1.032 112 R CB 0.396 30.738 30.300 0.070 0.000 0.980 112 R HN 0.562 nan 8.270 nan 0.000 0.497 113 K N 1.078 121.530 120.400 0.086 0.000 2.668 113 K HA 0.201 3.683 4.320 -1.398 0.000 0.246 113 K C -1.154 175.507 176.600 0.100 0.000 0.976 113 K CA -0.432 55.900 56.287 0.075 0.000 0.902 113 K CB 1.643 34.179 32.500 0.060 0.000 1.172 113 K HN -0.199 nan 8.250 nan 0.000 0.452 114 V N 5.585 125.564 119.914 0.109 0.000 2.585 114 V HA 0.147 3.428 4.120 -1.398 0.000 0.296 114 V C 0.238 176.423 176.094 0.151 0.000 1.035 114 V CA -0.061 62.335 62.300 0.160 0.000 1.084 114 V CB 0.441 32.338 31.823 0.124 0.000 0.953 114 V HN 0.647 nan 8.190 nan 0.000 0.483 115 L N 7.252 128.612 121.223 0.228 0.000 2.346 115 L HA 0.431 3.932 4.340 -1.398 0.000 0.274 115 L C -1.134 175.873 176.870 0.228 0.000 1.007 115 L CA -1.620 53.325 54.840 0.175 0.000 0.818 115 L CB 2.470 44.597 42.059 0.114 0.000 1.284 115 L HN 0.431 nan 8.230 nan 0.000 0.424 116 P HA -0.079 nan 4.420 nan 0.000 0.220 116 P C 0.193 177.590 177.300 0.162 0.000 1.148 116 P CA 0.805 63.976 63.100 0.119 0.000 0.803 116 P CB 0.409 32.152 31.700 0.071 0.000 0.782 117 S N -1.547 114.260 115.700 0.177 0.000 2.565 117 S HA 0.510 4.142 4.470 -1.398 0.000 0.269 117 S C -1.077 173.600 174.600 0.129 0.000 1.153 117 S CA -0.976 57.337 58.200 0.187 0.000 0.835 117 S CB 0.894 64.152 63.200 0.096 0.000 1.122 117 S HN -0.099 nan 8.310 nan 0.000 0.462 118 I N 2.969 123.590 120.570 0.085 0.000 2.307 118 I HA 0.370 3.702 4.170 -1.398 0.000 0.289 118 I C -1.488 174.646 176.117 0.028 0.000 1.021 118 I CA -2.394 58.906 61.300 0.000 0.000 1.224 118 I CB 2.255 40.183 38.000 -0.120 0.000 1.376 118 I HN 0.603 nan 8.210 nan 0.000 0.470 119 P HA -0.037 nan 4.420 nan 0.000 0.226 119 P C 0.107 177.496 177.300 0.148 0.000 1.161 119 P CA 0.810 63.960 63.100 0.084 0.000 0.804 119 P CB 0.509 32.260 31.700 0.085 0.000 0.829 120 F N 0.769 120.706 119.950 -0.020 0.000 2.522 120 F HA 0.661 5.407 4.527 0.366 0.000 0.324 120 F C -1.042 174.731 175.800 -0.046 0.000 1.077 120 F CA -1.326 56.666 58.000 -0.014 0.000 0.944 120 F CB 1.741 40.760 39.000 0.031 0.000 1.175 120 F HN -0.282 nan 8.300 nan 0.000 0.468 121 L N 4.825 125.544 121.223 -0.840 0.000 2.493 121 L HA 0.704 4.206 4.340 -1.398 0.000 0.265 121 L C -1.601 174.680 176.870 -0.981 0.000 0.954 121 L CA -0.123 54.297 54.840 -0.701 0.000 0.844 121 L CB 1.957 43.770 42.059 -0.410 0.000 1.302 121 L HN 0.781 nan 8.230 nan 0.000 0.405 122 S N 4.194 119.488 115.700 -0.676 0.000 2.588 122 S HA 0.816 4.447 4.470 -1.398 0.000 0.275 122 S C -1.175 173.301 174.600 -0.207 0.000 1.130 122 S CA -0.897 57.044 58.200 -0.432 0.000 0.855 122 S CB 1.935 64.983 63.200 -0.253 0.000 1.116 122 S HN 0.599 nan 8.310 nan 0.000 0.472 123 L N 0.833 121.994 121.223 -0.102 0.000 2.323 123 L HA 0.725 4.226 4.340 -1.398 0.000 0.265 123 L C -0.552 176.355 176.870 0.061 0.000 1.012 123 L CA -0.764 54.073 54.840 -0.005 0.000 0.820 123 L CB 2.031 44.090 42.059 -0.000 0.000 1.334 123 L HN 0.785 nan 8.230 nan 0.000 0.427 124 E N 0.230 120.504 120.200 0.123 0.000 2.308 124 E HA 0.362 3.873 4.350 -1.398 0.000 0.275 124 E C 0.151 176.860 176.600 0.181 0.000 0.890 124 E CA -0.423 56.066 56.400 0.148 0.000 0.754 124 E CB 2.169 31.976 29.700 0.177 0.000 1.207 124 E HN 0.830 nan 8.360 nan 0.000 0.426 125 G N 1.822 110.711 108.800 0.148 0.000 2.186 125 G HA2 -0.294 2.828 3.960 -1.398 0.000 0.266 125 G HA3 -0.294 2.828 3.960 -1.398 0.000 0.266 125 G C -0.152 174.817 174.900 0.115 0.000 0.982 125 G CA 0.871 46.064 45.100 0.154 0.000 0.670 125 G HN 0.327 nan 8.290 nan 0.000 0.533 126 L N 0.847 122.108 121.223 0.062 0.000 2.319 126 L HA 0.824 4.325 4.340 -1.398 0.000 0.281 126 L C 0.506 177.372 176.870 -0.006 0.000 1.005 126 L CA -0.650 54.150 54.840 -0.067 0.000 0.828 126 L CB 1.125 43.089 42.059 -0.157 0.000 1.227 126 L HN 0.632 nan 8.230 nan 0.000 0.415 127 A N 5.738 128.542 122.820 -0.028 0.000 2.475 127 A HA 0.264 3.745 4.320 -1.398 0.000 0.293 127 A C -0.171 177.413 177.584 0.001 0.000 1.252 127 A CA -0.382 51.657 52.037 0.003 0.000 0.920 127 A CB -1.010 17.971 19.000 -0.033 0.000 1.125 127 A HN 0.698 nan 8.150 nan 0.000 0.528 128 F N 2.437 122.352 119.950 -0.057 0.000 2.529 128 F HA 0.432 4.128 4.527 -1.384 0.000 0.365 128 F C 0.727 176.500 175.800 -0.045 0.000 1.102 128 F CA -0.017 57.950 58.000 -0.056 0.000 1.271 128 F CB 0.847 39.818 39.000 -0.048 0.000 1.120 128 F HN 0.508 nan 8.300 nan 0.000 0.579 129 K N 2.298 122.350 120.400 -0.581 0.000 2.273 129 K HA 0.238 3.719 4.320 -1.398 0.000 0.206 129 K C -0.327 175.921 176.600 -0.587 0.000 1.072 129 K CA 0.815 56.746 56.287 -0.593 0.000 0.953 129 K CB 0.334 32.686 32.500 -0.246 0.000 1.043 129 K HN 0.786 nan 8.250 nan 0.000 0.477 130 S N -0.667 114.955 115.700 -0.129 0.000 2.547 130 S HA 0.579 4.210 4.470 -1.398 0.000 0.270 130 S C -1.219 173.546 174.600 0.275 0.000 1.150 130 S CA -0.999 57.284 58.200 0.140 0.000 0.850 130 S CB 1.118 64.335 63.200 0.029 0.000 1.118 130 S HN 0.033 nan 8.310 nan 0.000 0.461 131 I N 1.873 122.595 120.570 0.254 0.000 2.533 131 I HA 0.551 3.883 4.170 -1.398 0.000 0.290 131 I C -0.600 175.558 176.117 0.068 0.000 1.056 131 I CA -0.336 61.037 61.300 0.122 0.000 1.057 131 I CB 2.600 40.618 38.000 0.029 0.000 1.240 131 I HN 0.751 nan 8.210 nan 0.000 0.423 132 T N 2.984 117.565 114.554 0.045 0.000 2.906 132 T HA 0.607 4.119 4.350 -1.398 0.000 0.295 132 T C -0.592 174.124 174.700 0.027 0.000 1.061 132 T CA -0.629 61.490 62.100 0.032 0.000 1.000 132 T CB 2.182 71.068 68.868 0.030 0.000 1.103 132 T HN 0.510 nan 8.240 nan 0.000 0.486 133 T N 1.904 116.473 114.554 0.026 0.000 2.893 133 T HA 0.731 4.243 4.350 -1.398 0.000 0.291 133 T C -0.759 173.970 174.700 0.049 0.000 1.028 133 T CA -0.933 61.188 62.100 0.035 0.000 0.995 133 T CB 2.201 71.079 68.868 0.016 0.000 1.051 133 T HN 0.586 nan 8.240 nan 0.000 0.470 134 E N 0.000 120.251 120.200 0.085 0.000 2.725 134 E HA 0.000 3.511 4.350 -1.398 0.000 0.291 134 E CA 0.000 56.467 56.400 0.112 0.000 0.976 134 E CB 0.000 29.737 29.700 0.062 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440