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 1y92_1_B DATA FIRST_RESID 1 DATA SEQUENCE KESAAAKFER QHMDSGNSAS SSSNYcNLMM CCRKMTQGKc KPVNTFVHES DATA SEQUENCE LADVKAVcSQ KKVTcKDGQT NcYQSKSTMR ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QVEKHIIVAc GGKPSVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.608 176.600 0.013 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 E N 2.197 122.405 120.200 0.014 0.000 2.299 2 E HA 0.192 4.549 4.350 0.011 0.000 0.272 2 E C -0.288 176.325 176.600 0.022 0.000 1.043 2 E CA -0.247 56.163 56.400 0.016 0.000 0.895 2 E CB 0.633 30.341 29.700 0.014 0.000 1.011 2 E HN 0.559 nan 8.360 nan 0.000 0.432 3 S N 3.327 119.042 115.700 0.024 0.000 2.585 3 S HA 0.208 4.685 4.470 0.011 0.000 0.273 3 S C 1.207 175.833 174.600 0.044 0.000 1.339 3 S CA -0.150 58.067 58.200 0.028 0.000 1.028 3 S CB 1.701 64.916 63.200 0.025 0.000 0.906 3 S HN 0.634 nan 8.310 nan 0.000 0.528 4 A N 2.936 125.783 122.820 0.046 0.000 1.940 4 A HA 0.056 4.383 4.320 0.011 0.000 0.219 4 A C 2.408 180.053 177.584 0.103 0.000 1.176 4 A CA 1.976 54.054 52.037 0.069 0.000 0.631 4 A CB -1.651 17.379 19.000 0.051 0.000 0.814 4 A HN 1.408 nan 8.150 nan 0.000 0.446 5 A N -0.342 122.522 122.820 0.073 0.000 1.898 5 A HA 0.194 4.521 4.320 0.011 0.000 0.216 5 A C 2.492 180.157 177.584 0.135 0.000 1.181 5 A CA 2.013 54.103 52.037 0.088 0.000 0.620 5 A CB -0.941 18.082 19.000 0.037 0.000 0.819 5 A HN 1.064 nan 8.150 nan 0.000 0.442 6 A N -0.290 122.582 122.820 0.087 0.000 1.930 6 A HA -0.112 4.215 4.320 0.011 0.000 0.217 6 A C 2.116 179.741 177.584 0.070 0.000 1.175 6 A CA 1.853 53.931 52.037 0.068 0.000 0.627 6 A CB -0.407 18.615 19.000 0.035 0.000 0.815 6 A HN 0.554 nan 8.150 nan 0.000 0.443 7 K N -1.335 119.112 120.400 0.078 0.000 2.057 7 K HA -0.164 4.163 4.320 0.011 0.000 0.207 7 K C 1.800 178.439 176.600 0.065 0.000 1.049 7 K CA 1.628 57.947 56.287 0.053 0.000 0.931 7 K CB -0.347 32.190 32.500 0.063 0.000 0.714 7 K HN 0.395 nan 8.250 nan 0.000 0.440 8 F N 2.240 122.215 119.950 0.041 0.000 2.095 8 F HA -0.186 4.348 4.527 0.012 0.000 0.298 8 F C 1.866 177.712 175.800 0.075 0.000 1.104 8 F CA 1.854 59.921 58.000 0.111 0.000 1.232 8 F CB -0.061 39.003 39.000 0.106 0.000 0.987 8 F HN 0.139 nan 8.300 nan 0.000 0.475 9 E N -0.130 120.161 120.200 0.152 0.000 2.077 9 E HA -0.276 4.081 4.350 0.011 0.000 0.193 9 E C 2.321 178.861 176.600 -0.100 0.000 0.989 9 E CA 1.293 57.717 56.400 0.039 0.000 0.800 9 E CB -0.282 29.478 29.700 0.100 0.000 0.746 9 E HN 0.415 nan 8.360 nan 0.000 0.452 10 R N 0.928 121.369 120.500 -0.099 0.000 2.075 10 R HA -0.154 4.193 4.340 0.011 0.000 0.232 10 R C 2.060 178.224 176.300 -0.225 0.000 1.126 10 R CA 1.502 57.526 56.100 -0.126 0.000 0.963 10 R CB 0.073 30.320 30.300 -0.088 0.000 0.858 10 R HN 0.175 nan 8.270 nan 0.000 0.435 11 Q N -1.374 118.204 119.800 -0.371 0.000 2.269 11 Q HA -0.054 4.293 4.340 0.011 0.000 0.201 11 Q C 0.829 176.324 176.000 -0.842 0.000 0.946 11 Q CA 0.835 56.260 55.803 -0.630 0.000 0.877 11 Q CB 0.470 28.700 28.738 -0.847 0.000 0.963 11 Q HN 0.584 nan 8.270 nan 0.000 0.472 12 H N -1.981 116.844 119.070 -0.408 0.000 3.233 12 H HA 0.263 4.826 4.556 0.012 0.000 0.263 12 H C -0.072 175.068 175.328 -0.313 0.000 1.168 12 H CA -0.005 55.783 56.048 -0.434 0.000 1.159 12 H CB 0.903 30.215 29.762 -0.750 0.000 1.593 12 H HN 0.092 nan 8.280 nan 0.000 0.580 13 M N 1.448 120.951 119.600 -0.162 0.000 2.205 13 M HA 0.229 4.716 4.480 0.011 0.000 0.344 13 M C -0.605 175.673 176.300 -0.036 0.000 1.085 13 M CA -0.332 54.936 55.300 -0.053 0.000 1.001 13 M CB 1.796 34.399 32.600 0.004 0.000 1.626 13 M HN -0.039 nan 8.290 nan 0.000 0.442 14 D N 1.134 121.526 120.400 -0.013 0.000 2.517 14 D HA 0.360 5.006 4.640 0.011 0.000 0.263 14 D C 0.090 176.392 176.300 0.003 0.000 1.233 14 D CA 0.016 54.010 54.000 -0.011 0.000 0.849 14 D CB 0.846 41.636 40.800 -0.016 0.000 1.261 14 D HN 0.429 nan 8.370 nan 0.000 0.516 15 S N -0.298 115.407 115.700 0.009 0.000 2.441 15 S HA 0.126 4.603 4.470 0.011 0.000 0.224 15 S C 1.986 176.591 174.600 0.010 0.000 1.043 15 S CA 0.448 58.656 58.200 0.013 0.000 0.948 15 S CB 0.340 63.551 63.200 0.019 0.000 0.810 15 S HN 0.460 nan 8.310 nan 0.000 0.504 16 G N 3.227 112.030 108.800 0.006 0.000 2.404 16 G HA2 -0.106 3.861 3.960 0.011 0.000 0.215 16 G HA3 -0.106 3.861 3.960 0.011 0.000 0.215 16 G C 0.610 175.516 174.900 0.009 0.000 1.174 16 G CA 0.237 45.340 45.100 0.006 0.000 0.780 16 G HN 0.352 nan 8.290 nan 0.000 0.537 17 N N 0.803 119.509 118.700 0.010 0.000 2.454 17 N HA 0.128 4.875 4.740 0.011 0.000 0.254 17 N C 0.118 175.637 175.510 0.016 0.000 1.228 17 N CA 0.134 53.193 53.050 0.015 0.000 0.900 17 N CB 1.257 39.751 38.487 0.012 0.000 1.089 17 N HN 0.173 nan 8.380 nan 0.000 0.449 18 S N 0.686 116.398 115.700 0.021 0.000 2.580 18 S HA 0.287 4.764 4.470 0.011 0.000 0.274 18 S C 1.190 175.801 174.600 0.018 0.000 1.329 18 S CA -0.436 57.776 58.200 0.019 0.000 1.036 18 S CB 0.821 64.036 63.200 0.024 0.000 0.919 18 S HN 0.568 nan 8.310 nan 0.000 0.515 19 A N 3.375 126.204 122.820 0.014 0.000 2.172 19 A HA 0.149 4.476 4.320 0.011 0.000 0.216 19 A C 1.316 178.908 177.584 0.013 0.000 1.154 19 A CA 0.729 52.773 52.037 0.012 0.000 0.701 19 A CB -0.499 18.506 19.000 0.009 0.000 0.789 19 A HN 0.756 nan 8.150 nan 0.000 0.465 20 S N 0.538 116.248 115.700 0.017 0.000 2.405 20 S HA 0.267 4.743 4.470 0.011 0.000 0.291 20 S C 1.521 176.138 174.600 0.027 0.000 1.137 20 S CA 0.149 58.360 58.200 0.017 0.000 1.061 20 S CB 0.292 63.502 63.200 0.017 0.000 1.001 20 S HN 0.648 nan 8.310 nan 0.000 0.507 21 S N 4.071 119.786 115.700 0.024 0.000 2.400 21 S HA -0.136 4.341 4.470 0.011 0.000 0.232 21 S C 2.046 176.681 174.600 0.057 0.000 1.025 21 S CA 1.521 59.746 58.200 0.041 0.000 0.993 21 S CB -0.770 62.446 63.200 0.026 0.000 0.808 21 S HN 0.717 nan 8.310 nan 0.000 0.478 22 S N 1.173 116.888 115.700 0.024 0.000 2.400 22 S HA -0.074 4.403 4.470 0.011 0.000 0.232 22 S C 1.901 176.533 174.600 0.054 0.000 1.025 22 S CA 1.546 59.754 58.200 0.014 0.000 0.993 22 S CB -0.638 62.559 63.200 -0.005 0.000 0.808 22 S HN 0.645 nan 8.310 nan 0.000 0.478 23 S N 1.749 117.485 115.700 0.059 0.000 2.456 23 S HA 0.045 4.522 4.470 0.011 0.000 0.224 23 S C 1.400 176.058 174.600 0.096 0.000 1.035 23 S CA 0.701 58.944 58.200 0.072 0.000 0.940 23 S CB -0.240 62.990 63.200 0.051 0.000 0.799 23 S HN 0.901 nan 8.310 nan 0.000 0.508 24 N N 0.564 119.318 118.700 0.090 0.000 2.336 24 N HA 0.014 4.761 4.740 0.011 0.000 0.189 24 N C 1.055 176.616 175.510 0.085 0.000 1.113 24 N CA -0.084 53.014 53.050 0.081 0.000 0.858 24 N CB -0.675 37.841 38.487 0.048 0.000 0.970 24 N HN 0.392 nan 8.380 nan 0.000 0.471 25 Y N 1.009 121.308 120.300 -0.002 0.000 2.040 25 Y HA -0.338 4.218 4.550 0.011 0.000 0.275 25 Y C 1.990 177.870 175.900 -0.034 0.000 1.171 25 Y CA 1.817 59.897 58.100 -0.034 0.000 1.123 25 Y CB -0.729 37.707 38.460 -0.040 0.000 0.963 25 Y HN 0.194 nan 8.280 nan 0.000 0.493 26 c N 0.864 119.448 118.600 -0.028 0.000 2.413 26 c HA -0.210 4.367 4.570 0.011 0.000 0.276 26 c C 2.558 176.571 174.090 -0.129 0.000 1.236 26 c CA 1.362 57.616 56.329 -0.124 0.000 1.735 26 c CB -1.479 41.077 42.510 0.077 0.000 2.031 26 c HN 0.656 nan 8.230 nan 0.000 0.474 27 N N 1.114 119.839 118.700 0.043 0.000 2.061 27 N HA -0.102 4.645 4.740 0.011 0.000 0.193 27 N C 1.608 177.111 175.510 -0.011 0.000 1.030 27 N CA 1.377 54.493 53.050 0.110 0.000 0.856 27 N CB -0.625 37.925 38.487 0.105 0.000 1.023 27 N HN 0.506 nan 8.380 nan 0.000 0.424 28 L N -0.141 121.026 121.223 -0.094 0.000 2.027 28 L HA -0.042 4.305 4.340 0.011 0.000 0.206 28 L C 2.377 179.120 176.870 -0.212 0.000 1.074 28 L CA 0.844 55.605 54.840 -0.131 0.000 0.745 28 L CB -0.365 41.616 42.059 -0.130 0.000 0.898 28 L HN 0.157 nan 8.230 nan 0.000 0.433 29 M N -0.819 118.538 119.600 -0.405 0.000 2.132 29 M HA -0.153 4.334 4.480 0.011 0.000 0.263 29 M C 2.397 178.568 176.300 -0.214 0.000 1.065 29 M CA 1.579 56.584 55.300 -0.491 0.000 1.122 29 M CB -0.508 31.435 32.600 -1.094 0.000 1.365 29 M HN 0.261 nan 8.290 nan 0.000 0.411 30 M N -0.959 118.544 119.600 -0.161 0.000 2.213 30 M HA -0.212 4.275 4.480 0.011 0.000 0.263 30 M C 2.536 178.824 176.300 -0.019 0.000 1.062 30 M CA 1.253 56.497 55.300 -0.093 0.000 1.105 30 M CB -1.704 30.682 32.600 -0.357 0.000 1.385 30 M HN 0.483 nan 8.290 nan 0.000 0.417 31 C N -0.438 118.851 119.300 -0.017 0.000 2.500 31 C HA -0.122 4.345 4.460 0.011 0.000 0.279 31 C C 3.218 178.203 174.990 -0.008 0.000 1.288 31 C CA 1.045 60.072 59.018 0.015 0.000 1.710 31 C CB -1.183 26.566 27.740 0.015 0.000 2.052 31 C HN 0.721 nan 8.230 nan 0.000 0.488 32 C N 1.945 121.216 119.300 -0.048 0.000 2.425 32 C HA 0.030 4.497 4.460 0.011 0.000 0.277 32 C C 2.502 177.478 174.990 -0.022 0.000 1.280 32 C CA 0.898 59.886 59.018 -0.049 0.000 1.744 32 C CB -1.485 26.200 27.740 -0.091 0.000 1.989 32 C HN 0.636 nan 8.230 nan 0.000 0.491 33 R N 0.541 121.038 120.500 -0.004 0.000 2.363 33 R HA 0.092 4.439 4.340 0.011 0.000 0.236 33 R C 0.562 176.882 176.300 0.034 0.000 0.966 33 R CA 0.153 56.276 56.100 0.037 0.000 1.100 33 R CB -0.679 29.695 30.300 0.123 0.000 1.125 33 R HN 0.553 nan 8.270 nan 0.000 0.514 34 K N -0.782 119.633 120.400 0.024 0.000 3.069 34 K HA -0.180 4.147 4.320 0.011 0.000 0.267 34 K C 0.395 177.012 176.600 0.028 0.000 1.082 34 K CA 0.900 57.204 56.287 0.028 0.000 0.782 34 K CB -1.805 30.708 32.500 0.022 0.000 1.230 34 K HN 0.234 nan 8.250 nan 0.000 0.488 35 M N -0.362 119.256 119.600 0.029 0.000 2.560 35 M HA 0.060 4.547 4.480 0.011 0.000 0.297 35 M C 0.668 177.007 176.300 0.065 0.000 1.201 35 M CA 0.613 55.925 55.300 0.020 0.000 0.973 35 M CB 0.393 32.980 32.600 -0.022 0.000 1.401 35 M HN 0.299 nan 8.290 nan 0.000 0.497 36 T N -4.069 110.543 114.554 0.097 0.000 3.170 36 T HA 0.264 4.621 4.350 0.011 0.000 0.288 36 T C 0.257 175.071 174.700 0.190 0.000 0.992 36 T CA -0.424 61.780 62.100 0.173 0.000 0.909 36 T CB 0.185 69.189 68.868 0.225 0.000 1.133 36 T HN 0.235 nan 8.240 nan 0.000 0.530 37 Q N 1.020 120.873 119.800 0.088 0.000 2.294 37 Q HA 0.494 4.841 4.340 0.011 0.000 0.257 37 Q C 1.293 177.236 176.000 -0.096 0.000 0.955 37 Q CA 0.419 56.270 55.803 0.080 0.000 0.936 37 Q CB 1.074 29.844 28.738 0.053 0.000 1.188 37 Q HN 0.566 nan 8.270 nan 0.000 0.420 38 G N 3.176 111.844 108.800 -0.220 0.000 2.550 38 G HA2 -0.341 3.626 3.960 0.011 0.000 0.233 38 G HA3 -0.341 3.626 3.960 0.011 0.000 0.233 38 G C 0.201 174.469 174.900 -1.053 0.000 1.170 38 G CA 0.724 45.529 45.100 -0.491 0.000 0.693 38 G HN 0.522 nan 8.290 nan 0.000 0.512 39 K N -0.532 119.406 120.400 -0.770 0.000 2.551 39 K HA 0.534 4.861 4.320 0.011 0.000 0.269 39 K C -0.935 175.532 176.600 -0.222 0.000 0.949 39 K CA -0.453 55.507 56.287 -0.546 0.000 0.849 39 K CB 1.182 33.525 32.500 -0.261 0.000 1.411 39 K HN 0.239 nan 8.250 nan 0.000 0.432 40 c N 3.095 121.664 118.600 -0.052 0.000 2.373 40 c HA 0.265 4.842 4.570 0.011 0.000 0.354 40 c C 0.306 174.464 174.090 0.114 0.000 1.249 40 c CA -0.613 55.784 56.329 0.113 0.000 1.784 40 c CB -0.336 42.230 42.510 0.094 0.000 2.408 40 c HN 0.693 nan 8.230 nan 0.000 0.542 41 K N 4.331 124.827 120.400 0.161 0.000 2.436 41 K HA 0.061 4.388 4.320 0.011 0.000 0.282 41 K C -1.521 175.204 176.600 0.208 0.000 1.044 41 K CA -0.772 55.582 56.287 0.113 0.000 1.028 41 K CB 0.732 33.260 32.500 0.046 0.000 0.919 41 K HN 0.367 nan 8.250 nan 0.000 0.474 42 P HA -0.183 nan 4.420 nan 0.000 0.214 42 P C -0.460 176.946 177.300 0.178 0.000 1.163 42 P CA 0.890 64.064 63.100 0.125 0.000 0.889 42 P CB 0.250 31.986 31.700 0.059 0.000 0.790 43 V N -1.771 118.200 119.914 0.095 0.000 2.925 43 V HA 0.576 4.703 4.120 0.011 0.000 0.311 43 V C -0.645 175.407 176.094 -0.070 0.000 1.104 43 V CA -0.631 61.695 62.300 0.045 0.000 0.954 43 V CB 2.059 33.898 31.823 0.027 0.000 1.022 43 V HN -0.029 nan 8.190 nan 0.000 0.427 44 N N 0.299 118.897 118.700 -0.170 0.000 2.504 44 N HA 0.607 5.354 4.740 0.011 0.000 0.268 44 N C -1.390 173.829 175.510 -0.485 0.000 1.184 44 N CA -0.271 52.558 53.050 -0.368 0.000 0.875 44 N CB 2.508 40.705 38.487 -0.482 0.000 1.630 44 N HN 0.698 nan 8.380 nan 0.000 0.486 45 T N 2.049 116.171 114.554 -0.719 0.000 2.807 45 T HA 0.557 4.914 4.350 0.011 0.000 0.279 45 T C -1.174 173.010 174.700 -0.859 0.000 0.993 45 T CA -0.182 61.463 62.100 -0.758 0.000 0.970 45 T CB 0.275 68.469 68.868 -1.124 0.000 0.950 45 T HN 0.247 nan 8.240 nan 0.000 0.441 46 F N 1.701 121.444 119.950 -0.346 0.000 2.469 46 F HA 0.591 5.125 4.527 0.011 0.000 0.332 46 F C -0.018 175.487 175.800 -0.491 0.000 1.103 46 F CA -1.025 56.782 58.000 -0.322 0.000 0.979 46 F CB 1.567 40.485 39.000 -0.135 0.000 1.137 46 F HN 0.186 nan 8.300 nan 0.000 0.463 47 V N 3.753 123.537 119.914 -0.217 0.000 2.435 47 V HA 0.225 4.351 4.120 0.011 0.000 0.290 47 V C 0.335 176.254 176.094 -0.290 0.000 1.030 47 V CA -0.638 61.522 62.300 -0.235 0.000 0.881 47 V CB 1.242 33.049 31.823 -0.026 0.000 0.983 47 V HN 0.740 nan 8.190 nan 0.000 0.445 48 H N 1.376 120.478 119.070 0.054 0.000 2.551 48 H HA 0.290 4.852 4.556 0.010 0.000 0.271 48 H C 0.633 175.970 175.328 0.016 0.000 0.984 48 H CA -0.180 55.882 56.048 0.023 0.000 1.164 48 H CB 0.589 30.341 29.762 -0.016 0.000 1.437 48 H HN 0.589 nan 8.280 nan 0.000 0.550 49 E N 1.323 121.573 120.200 0.084 0.000 2.405 49 E HA 0.092 4.449 4.350 0.011 0.000 0.253 49 E C 0.728 177.358 176.600 0.049 0.000 1.257 49 E CA -0.250 56.185 56.400 0.058 0.000 0.960 49 E CB 0.819 30.542 29.700 0.039 0.000 1.077 49 E HN 0.232 nan 8.360 nan 0.000 0.512 50 S N -0.017 115.705 115.700 0.036 0.000 2.593 50 S HA 0.014 4.491 4.470 0.011 0.000 0.269 50 S C 1.105 175.722 174.600 0.028 0.000 1.334 50 S CA -0.623 57.595 58.200 0.030 0.000 1.015 50 S CB 0.607 63.819 63.200 0.020 0.000 0.912 50 S HN 0.444 nan 8.310 nan 0.000 0.541 51 L N 2.337 123.576 121.223 0.026 0.000 2.083 51 L HA 0.063 4.409 4.340 0.011 0.000 0.209 51 L C 2.615 179.495 176.870 0.016 0.000 1.083 51 L CA 2.300 57.155 54.840 0.024 0.000 0.752 51 L CB -1.689 40.383 42.059 0.022 0.000 0.899 51 L HN 0.970 nan 8.230 nan 0.000 0.433 52 A N -0.953 121.874 122.820 0.012 0.000 1.902 52 A HA -0.217 4.110 4.320 0.011 0.000 0.217 52 A C 1.996 179.582 177.584 0.004 0.000 1.181 52 A CA 1.912 53.952 52.037 0.005 0.000 0.623 52 A CB -0.732 18.270 19.000 0.004 0.000 0.818 52 A HN 0.503 nan 8.150 nan 0.000 0.443 53 D N -0.499 119.906 120.400 0.010 0.000 2.183 53 D HA -0.055 4.592 4.640 0.011 0.000 0.203 53 D C 2.018 178.326 176.300 0.013 0.000 0.969 53 D CA 1.225 55.231 54.000 0.010 0.000 0.842 53 D CB -0.164 40.644 40.800 0.014 0.000 0.957 53 D HN 0.256 nan 8.370 nan 0.000 0.484 54 V N 0.796 120.721 119.914 0.019 0.000 2.488 54 V HA -0.151 3.976 4.120 0.011 0.000 0.246 54 V C 2.173 178.273 176.094 0.009 0.000 1.046 54 V CA 1.255 63.570 62.300 0.025 0.000 1.053 54 V CB -0.288 31.559 31.823 0.040 0.000 0.679 54 V HN 0.108 nan 8.190 nan 0.000 0.458 55 K N 0.800 121.201 120.400 0.001 0.000 2.211 55 K HA -0.019 4.308 4.320 0.011 0.000 0.203 55 K C 2.182 178.758 176.600 -0.040 0.000 1.050 55 K CA 1.258 57.535 56.287 -0.018 0.000 0.945 55 K CB -0.355 32.136 32.500 -0.013 0.000 0.732 55 K HN 0.459 nan 8.250 nan 0.000 0.451 56 A N 0.934 123.738 122.820 -0.028 0.000 2.067 56 A HA -0.075 4.252 4.320 0.011 0.000 0.219 56 A C 2.175 179.731 177.584 -0.047 0.000 1.158 56 A CA 0.937 52.952 52.037 -0.036 0.000 0.661 56 A CB -0.427 18.564 19.000 -0.016 0.000 0.801 56 A HN 0.065 nan 8.150 nan 0.000 0.452 57 V N -0.939 118.956 119.914 -0.032 0.000 2.594 57 V HA -0.300 3.827 4.120 0.011 0.000 0.253 57 V C 2.331 178.366 176.094 -0.098 0.000 1.069 57 V CA 1.776 64.066 62.300 -0.016 0.000 1.082 57 V CB -1.190 30.645 31.823 0.019 0.000 0.680 57 V HN 0.710 nan 8.190 nan 0.000 0.469 58 c N 0.774 119.250 118.600 -0.207 0.000 2.430 58 c HA -0.038 4.539 4.570 0.011 0.000 0.288 58 c C 2.418 176.085 174.090 -0.705 0.000 1.448 58 c CA 1.158 57.169 56.329 -0.530 0.000 1.784 58 c CB -1.439 40.863 42.510 -0.347 0.000 1.776 58 c HN 0.732 nan 8.230 nan 0.000 0.547 59 S N -1.610 113.896 115.700 -0.324 0.000 2.664 59 S HA 0.270 4.747 4.470 0.011 0.000 0.245 59 S C 0.160 174.725 174.600 -0.058 0.000 1.019 59 S CA -0.415 57.665 58.200 -0.200 0.000 0.996 59 S CB 0.041 63.172 63.200 -0.116 0.000 0.878 59 S HN 0.684 nan 8.310 nan 0.000 0.493 60 Q N 1.378 121.177 119.800 -0.003 0.000 2.997 60 Q HA 0.409 4.755 4.340 0.011 0.000 0.195 60 Q C -0.393 175.716 176.000 0.182 0.000 1.138 60 Q CA -0.885 54.968 55.803 0.084 0.000 0.552 60 Q CB 0.310 29.091 28.738 0.072 0.000 4.881 60 Q HN 0.281 nan 8.270 nan 0.000 0.330 61 K N 2.023 122.509 120.400 0.142 0.000 2.402 61 K HA 0.013 4.340 4.320 0.011 0.000 0.285 61 K C -0.736 175.919 176.600 0.092 0.000 1.054 61 K CA 0.275 56.621 56.287 0.099 0.000 1.001 61 K CB 0.341 32.862 32.500 0.036 0.000 0.946 61 K HN 0.180 nan 8.250 nan 0.000 0.473 62 K N 3.652 124.063 120.400 0.018 0.000 2.276 62 K HA 0.176 4.503 4.320 0.011 0.000 0.283 62 K C -0.520 175.953 176.600 -0.211 0.000 1.044 62 K CA -0.580 55.561 56.287 -0.244 0.000 0.944 62 K CB 0.820 33.204 32.500 -0.192 0.000 1.012 62 K HN 0.474 nan 8.250 nan 0.000 0.472 63 V N -0.385 119.358 119.914 -0.285 0.000 3.181 63 V HA 0.475 4.602 4.120 0.011 0.000 0.308 63 V C -0.509 175.472 176.094 -0.188 0.000 1.214 63 V CA -1.019 61.174 62.300 -0.178 0.000 1.053 63 V CB 1.765 33.512 31.823 -0.127 0.000 1.069 63 V HN 0.651 nan 8.190 nan 0.000 0.441 64 T N 1.389 115.868 114.554 -0.124 0.000 2.856 64 T HA 0.414 4.771 4.350 0.011 0.000 0.292 64 T C 0.194 174.843 174.700 -0.085 0.000 0.980 64 T CA -0.050 61.988 62.100 -0.104 0.000 1.091 64 T CB 0.627 69.451 68.868 -0.073 0.000 0.936 64 T HN 0.989 nan 8.240 nan 0.000 0.503 65 c N 2.836 121.391 118.600 -0.074 0.000 2.705 65 c HA 0.128 4.705 4.570 0.011 0.000 0.382 65 c C 2.205 176.277 174.090 -0.029 0.000 1.322 65 c CA -0.581 55.723 56.329 -0.042 0.000 2.290 65 c CB -0.111 42.382 42.510 -0.028 0.000 2.650 65 c HN 0.927 nan 8.230 nan 0.000 0.695 66 K N 0.705 121.101 120.400 -0.007 0.000 2.365 66 K HA -0.100 4.227 4.320 0.011 0.000 0.199 66 K C 1.022 177.618 176.600 -0.007 0.000 1.045 66 K CA 1.334 57.619 56.287 -0.002 0.000 0.962 66 K CB -0.101 32.410 32.500 0.018 0.000 0.759 66 K HN 0.772 nan 8.250 nan 0.000 0.469 67 D N -0.921 119.470 120.400 -0.015 0.000 2.328 67 D HA 0.038 4.685 4.640 0.011 0.000 0.221 67 D C 1.060 177.340 176.300 -0.033 0.000 1.072 67 D CA 0.590 54.574 54.000 -0.027 0.000 0.850 67 D CB 0.349 41.120 40.800 -0.049 0.000 0.922 67 D HN 0.215 nan 8.370 nan 0.000 0.516 68 G N -0.163 108.618 108.800 -0.032 0.000 2.225 68 G HA2 -0.321 3.646 3.960 0.011 0.000 0.254 68 G HA3 -0.321 3.646 3.960 0.011 0.000 0.254 68 G C 0.297 175.172 174.900 -0.040 0.000 0.988 68 G CA 0.172 45.252 45.100 -0.034 0.000 0.625 68 G HN 0.477 nan 8.290 nan 0.000 0.527 69 Q N 0.025 119.798 119.800 -0.045 0.000 2.535 69 Q HA 0.466 4.813 4.340 0.011 0.000 0.228 69 Q C 1.532 177.498 176.000 -0.057 0.000 1.062 69 Q CA 0.868 56.642 55.803 -0.047 0.000 0.967 69 Q CB 0.481 29.189 28.738 -0.051 0.000 1.273 69 Q HN 0.507 nan 8.270 nan 0.000 0.554 70 T N -2.693 111.826 114.554 -0.058 0.000 3.132 70 T HA 0.069 4.426 4.350 0.011 0.000 0.274 70 T C 0.276 174.905 174.700 -0.119 0.000 1.011 70 T CA -0.430 61.618 62.100 -0.086 0.000 0.899 70 T CB -0.064 68.764 68.868 -0.067 0.000 1.089 70 T HN 0.587 nan 8.240 nan 0.000 0.543 71 N N 0.711 119.365 118.700 -0.077 0.000 2.451 71 N HA 0.179 4.926 4.740 0.011 0.000 0.264 71 N C -0.541 174.925 175.510 -0.073 0.000 1.167 71 N CA -0.457 52.574 53.050 -0.032 0.000 0.898 71 N CB -0.730 37.805 38.487 0.080 0.000 1.176 71 N HN 0.270 nan 8.380 nan 0.000 0.507 72 c N 0.843 119.276 118.600 -0.279 0.000 2.358 72 c HA 0.567 5.144 4.570 0.011 0.000 0.342 72 c C -0.645 173.111 174.090 -0.557 0.000 1.234 72 c CA -0.389 55.803 56.329 -0.228 0.000 1.969 72 c CB -0.511 41.920 42.510 -0.131 0.000 2.346 72 c HN 0.425 nan 8.230 nan 0.000 0.525 73 Y N 1.022 121.300 120.300 -0.037 0.000 2.477 73 Y HA 0.508 5.065 4.550 0.011 0.000 0.347 73 Y C -0.001 175.870 175.900 -0.049 0.000 0.981 73 Y CA -0.542 57.537 58.100 -0.035 0.000 1.033 73 Y CB 1.133 39.579 38.460 -0.022 0.000 1.245 73 Y HN 0.595 nan 8.280 nan 0.000 0.455 74 Q N 1.956 121.808 119.800 0.087 0.000 2.282 74 Q HA 0.501 4.848 4.340 0.011 0.000 0.260 74 Q C -0.664 175.390 176.000 0.090 0.000 0.964 74 Q CA -0.889 54.941 55.803 0.045 0.000 0.880 74 Q CB 1.367 30.102 28.738 -0.006 0.000 1.286 74 Q HN 0.830 nan 8.270 nan 0.000 0.445 75 S N 2.984 118.750 115.700 0.109 0.000 2.549 75 S HA 0.091 4.568 4.470 0.011 0.000 0.283 75 S C 0.678 175.410 174.600 0.219 0.000 1.320 75 S CA -0.393 57.887 58.200 0.133 0.000 1.058 75 S CB 1.253 64.513 63.200 0.100 0.000 0.882 75 S HN 0.790 nan 8.310 nan 0.000 0.498 76 K N 1.148 121.636 120.400 0.148 0.000 2.211 76 K HA -0.046 4.281 4.320 0.011 0.000 0.203 76 K C 0.775 177.516 176.600 0.234 0.000 1.050 76 K CA 1.134 57.512 56.287 0.152 0.000 0.945 76 K CB -0.080 32.470 32.500 0.084 0.000 0.732 76 K HN 0.871 nan 8.250 nan 0.000 0.451 77 S N -0.767 115.016 115.700 0.139 0.000 2.667 77 S HA 0.295 4.772 4.470 0.011 0.000 0.292 77 S C -0.174 174.193 174.600 -0.389 0.000 1.126 77 S CA -1.061 57.122 58.200 -0.028 0.000 0.881 77 S CB 1.586 64.776 63.200 -0.018 0.000 1.132 77 S HN 0.160 nan 8.310 nan 0.000 0.492 78 T N -0.256 113.961 114.554 -0.562 0.000 2.860 78 T HA 0.551 4.908 4.350 0.011 0.000 0.299 78 T C 0.002 174.583 174.700 -0.198 0.000 1.045 78 T CA -0.478 61.316 62.100 -0.510 0.000 1.071 78 T CB -0.153 68.521 68.868 -0.324 0.000 0.985 78 T HN 0.675 nan 8.240 nan 0.000 0.537 79 M N 1.018 120.551 119.600 -0.112 0.000 2.572 79 M HA 0.396 4.882 4.480 0.011 0.000 0.299 79 M C -0.163 176.140 176.300 0.006 0.000 1.205 79 M CA -0.881 54.401 55.300 -0.029 0.000 0.876 79 M CB 2.842 35.445 32.600 0.005 0.000 1.728 79 M HN 0.561 nan 8.290 nan 0.000 0.458 80 R N 2.752 123.275 120.500 0.037 0.000 2.296 80 R HA 0.549 4.896 4.340 0.011 0.000 0.323 80 R C -0.616 175.749 176.300 0.110 0.000 1.067 80 R CA 0.016 56.166 56.100 0.084 0.000 0.946 80 R CB -0.141 30.224 30.300 0.109 0.000 0.991 80 R HN 0.626 nan 8.270 nan 0.000 0.448 81 I N -1.879 118.748 120.570 0.094 0.000 3.042 81 I HA 0.574 4.751 4.170 0.011 0.000 0.310 81 I C -0.701 175.470 176.117 0.089 0.000 1.117 81 I CA -0.902 60.404 61.300 0.011 0.000 1.003 81 I CB 2.808 40.806 38.000 -0.004 0.000 1.228 81 I HN 0.182 nan 8.210 nan 0.000 0.443 82 T N 1.784 116.382 114.554 0.073 0.000 2.841 82 T HA 0.333 4.690 4.350 0.011 0.000 0.285 82 T C -1.146 173.624 174.700 0.117 0.000 0.991 82 T CA -0.186 62.024 62.100 0.183 0.000 0.966 82 T CB 1.226 70.326 68.868 0.388 0.000 0.962 82 T HN 0.593 nan 8.240 nan 0.000 0.438 83 D N 1.545 121.997 120.400 0.087 0.000 2.249 83 D HA 0.432 5.079 4.640 0.011 0.000 0.246 83 D C -0.704 175.649 176.300 0.088 0.000 1.114 83 D CA -0.103 53.921 54.000 0.039 0.000 0.854 83 D CB 0.553 41.377 40.800 0.040 0.000 1.132 83 D HN 0.487 nan 8.370 nan 0.000 0.461 84 c N 4.161 122.786 118.600 0.041 0.000 2.293 84 c HA 0.545 5.122 4.570 0.011 0.000 0.323 84 c C 0.134 174.307 174.090 0.137 0.000 1.240 84 c CA -0.789 55.582 56.329 0.069 0.000 1.497 84 c CB -0.150 42.304 42.510 -0.094 0.000 2.171 84 c HN 0.524 nan 8.230 nan 0.000 0.465 85 R N 2.231 122.879 120.500 0.246 0.000 2.480 85 R HA 0.335 4.682 4.340 0.011 0.000 0.306 85 R C -0.161 176.308 176.300 0.283 0.000 0.958 85 R CA -0.322 55.924 56.100 0.244 0.000 0.861 85 R CB 1.015 31.390 30.300 0.124 0.000 1.171 85 R HN 0.871 nan 8.270 nan 0.000 0.445 86 E N 2.415 122.723 120.200 0.181 0.000 2.452 86 E HA -0.024 4.333 4.350 0.011 0.000 0.261 86 E C -0.478 176.059 176.600 -0.104 0.000 0.987 86 E CA 0.155 56.429 56.400 -0.211 0.000 0.926 86 E CB 0.716 30.283 29.700 -0.223 0.000 0.934 86 E HN 0.630 nan 8.360 nan 0.000 0.452 87 T N 0.970 115.437 114.554 -0.146 0.000 2.881 87 T HA 0.359 4.716 4.350 0.011 0.000 0.278 87 T C 1.310 175.971 174.700 -0.065 0.000 0.982 87 T CA -0.385 61.676 62.100 -0.065 0.000 0.989 87 T CB 1.573 70.415 68.868 -0.043 0.000 1.058 87 T HN 0.493 nan 8.240 nan 0.000 0.529 88 G N 0.591 109.371 108.800 -0.034 0.000 2.442 88 G HA2 -0.195 3.772 3.960 0.011 0.000 0.219 88 G HA3 -0.195 3.772 3.960 0.011 0.000 0.219 88 G C 1.522 176.403 174.900 -0.032 0.000 1.141 88 G CA 0.829 45.913 45.100 -0.027 0.000 0.763 88 G HN 0.934 nan 8.290 nan 0.000 0.554 89 S N -0.297 115.383 115.700 -0.034 0.000 2.660 89 S HA 0.260 4.737 4.470 0.011 0.000 0.223 89 S C 1.044 175.616 174.600 -0.047 0.000 0.963 89 S CA 0.271 58.452 58.200 -0.032 0.000 0.932 89 S CB 0.092 63.279 63.200 -0.023 0.000 0.775 89 S HN 0.225 nan 8.310 nan 0.000 0.531 90 S N 1.809 117.464 115.700 -0.075 0.000 2.548 90 S HA 0.447 4.923 4.470 0.011 0.000 0.277 90 S C -0.453 174.112 174.600 -0.058 0.000 1.315 90 S CA -0.488 57.650 58.200 -0.104 0.000 1.050 90 S CB 0.460 63.535 63.200 -0.210 0.000 0.918 90 S HN 0.519 nan 8.310 nan 0.000 0.497 91 K N 4.007 124.387 120.400 -0.033 0.000 2.690 91 K HA 0.109 4.436 4.320 0.011 0.000 0.264 91 K C -1.592 175.032 176.600 0.040 0.000 1.040 91 K CA -0.638 55.655 56.287 0.010 0.000 0.946 91 K CB 0.637 33.137 32.500 -0.001 0.000 1.268 91 K HN 0.723 nan 8.250 nan 0.000 0.473 92 Y N 5.940 126.222 120.300 -0.030 0.000 2.904 92 Y HA -0.039 4.517 4.550 0.011 0.000 0.336 92 Y C -1.353 174.543 175.900 -0.007 0.000 1.263 92 Y CA -0.445 57.647 58.100 -0.013 0.000 1.547 92 Y CB 0.800 39.257 38.460 -0.004 0.000 1.272 92 Y HN 0.539 nan 8.280 nan 0.000 0.596 93 P HA -0.036 nan 4.420 nan 0.000 0.241 93 P C -0.654 176.494 177.300 -0.252 0.000 1.191 93 P CA 0.642 63.218 63.100 -0.873 0.000 0.771 93 P CB 0.174 31.408 31.700 -0.776 0.000 0.929 94 N N 0.384 118.999 118.700 -0.141 0.000 3.178 94 N HA 0.077 4.824 4.740 0.011 0.000 0.300 94 N C -0.338 175.154 175.510 -0.030 0.000 1.242 94 N CA 0.003 53.015 53.050 -0.063 0.000 1.192 94 N CB -0.951 37.503 38.487 -0.056 0.000 1.463 94 N HN 0.145 nan 8.380 nan 0.000 0.539 95 c N 1.248 119.856 118.600 0.013 0.000 2.629 95 c HA 0.589 5.166 4.570 0.011 0.000 0.410 95 c C 1.052 175.088 174.090 -0.090 0.000 1.339 95 c CA -0.919 55.393 56.329 -0.029 0.000 1.810 95 c CB -1.407 41.187 42.510 0.140 0.000 2.549 95 c HN 0.590 nan 8.230 nan 0.000 0.589 96 A N 3.703 126.352 122.820 -0.284 0.000 2.355 96 A HA 0.863 5.190 4.320 0.011 0.000 0.317 96 A C -1.307 176.030 177.584 -0.411 0.000 1.094 96 A CA -0.371 51.553 52.037 -0.189 0.000 0.764 96 A CB 0.754 19.694 19.000 -0.100 0.000 1.230 96 A HN 0.806 nan 8.150 nan 0.000 0.448 97 Y N 0.203 120.523 120.300 0.034 0.000 2.576 97 Y HA 0.612 5.168 4.550 0.010 0.000 0.346 97 Y C 0.104 176.033 175.900 0.048 0.000 1.018 97 Y CA -0.736 57.389 58.100 0.042 0.000 1.050 97 Y CB 2.346 40.836 38.460 0.051 0.000 1.280 97 Y HN 0.682 nan 8.280 nan 0.000 0.474 98 K N 0.698 121.232 120.400 0.223 0.000 2.206 98 K HA 0.524 4.851 4.320 0.011 0.000 0.264 98 K C -1.123 175.578 176.600 0.169 0.000 0.967 98 K CA -0.354 56.023 56.287 0.149 0.000 0.844 98 K CB 1.033 33.593 32.500 0.100 0.000 1.099 98 K HN 0.665 nan 8.250 nan 0.000 0.441 99 T N 2.834 117.480 114.554 0.153 0.000 2.799 99 T HA 0.324 4.681 4.350 0.011 0.000 0.286 99 T C -0.817 173.950 174.700 0.113 0.000 0.973 99 T CA -0.384 61.816 62.100 0.167 0.000 1.035 99 T CB 1.246 70.232 68.868 0.197 0.000 0.932 99 T HN 0.543 nan 8.240 nan 0.000 0.469 100 T N 4.163 118.781 114.554 0.107 0.000 2.949 100 T HA 0.307 4.663 4.350 0.011 0.000 0.300 100 T C -0.540 174.198 174.700 0.063 0.000 0.988 100 T CA -0.735 61.407 62.100 0.070 0.000 0.993 100 T CB 1.403 70.310 68.868 0.064 0.000 0.984 100 T HN 0.467 nan 8.240 nan 0.000 0.442 101 Q N 2.359 122.180 119.800 0.036 0.000 2.256 101 Q HA 0.695 5.042 4.340 0.011 0.000 0.254 101 Q C -0.155 175.863 176.000 0.030 0.000 0.916 101 Q CA -0.678 55.143 55.803 0.029 0.000 0.932 101 Q CB 1.891 30.619 28.738 -0.018 0.000 1.207 101 Q HN 0.657 nan 8.270 nan 0.000 0.426 102 V N -0.687 119.252 119.914 0.042 0.000 3.202 102 V HA 0.567 4.694 4.120 0.011 0.000 0.306 102 V C -1.216 174.899 176.094 0.036 0.000 1.283 102 V CA -1.080 61.241 62.300 0.036 0.000 1.065 102 V CB 2.485 34.332 31.823 0.041 0.000 1.079 102 V HN 0.731 nan 8.190 nan 0.000 0.448 103 E N 1.056 121.270 120.200 0.024 0.000 2.235 103 E HA 0.603 4.960 4.350 0.011 0.000 0.252 103 E C -1.171 175.426 176.600 -0.004 0.000 0.886 103 E CA -0.603 55.800 56.400 0.006 0.000 0.767 103 E CB 1.957 31.652 29.700 -0.008 0.000 1.205 103 E HN 0.641 nan 8.360 nan 0.000 0.421 104 K N 1.061 121.459 120.400 -0.003 0.000 2.466 104 K HA 0.435 4.762 4.320 0.011 0.000 0.260 104 K C -0.608 175.967 176.600 -0.041 0.000 1.011 104 K CA -1.001 55.292 56.287 0.011 0.000 0.871 104 K CB 1.783 34.332 32.500 0.082 0.000 1.404 104 K HN 0.405 nan 8.250 nan 0.000 0.450 105 H N 1.209 120.300 119.070 0.035 0.000 2.629 105 H HA 0.263 4.823 4.556 0.007 0.000 0.357 105 H C 0.035 175.373 175.328 0.016 0.000 1.121 105 H CA 0.027 56.089 56.048 0.022 0.000 1.406 105 H CB 0.848 30.614 29.762 0.007 0.000 1.456 105 H HN 0.468 nan 8.280 nan 0.000 0.579 106 I N -0.159 120.468 120.570 0.094 0.000 2.797 106 I HA 0.531 4.708 4.170 0.011 0.000 0.307 106 I C -0.638 175.403 176.117 -0.126 0.000 1.033 106 I CA -1.045 60.236 61.300 -0.031 0.000 1.071 106 I CB 1.961 39.971 38.000 0.017 0.000 1.255 106 I HN 0.316 nan 8.210 nan 0.000 0.445 107 I N 5.288 125.657 120.570 -0.336 0.000 2.439 107 I HA 0.488 4.665 4.170 0.011 0.000 0.285 107 I C -0.454 175.420 176.117 -0.404 0.000 1.021 107 I CA -0.896 60.247 61.300 -0.261 0.000 1.091 107 I CB 1.933 39.813 38.000 -0.200 0.000 1.242 107 I HN 0.557 nan 8.210 nan 0.000 0.439 108 V N 2.775 122.572 119.914 -0.195 0.000 2.914 108 V HA 0.946 5.072 4.120 0.011 0.000 0.314 108 V C -0.117 176.004 176.094 0.046 0.000 1.084 108 V CA -0.687 61.531 62.300 -0.137 0.000 0.963 108 V CB 1.769 33.554 31.823 -0.064 0.000 1.025 108 V HN 0.730 nan 8.190 nan 0.000 0.432 109 A N 2.031 124.914 122.820 0.106 0.000 2.301 109 A HA 0.774 5.101 4.320 0.011 0.000 0.312 109 A C -0.081 177.603 177.584 0.167 0.000 1.182 109 A CA -0.342 51.794 52.037 0.165 0.000 0.826 109 A CB 0.556 19.665 19.000 0.181 0.000 1.134 109 A HN 1.173 nan 8.150 nan 0.000 0.501 110 c N 0.995 119.721 118.600 0.209 0.000 2.529 110 c HA 0.989 5.565 4.570 0.011 0.000 0.329 110 c C 0.821 174.971 174.090 0.100 0.000 1.194 110 c CA 0.129 56.532 56.329 0.123 0.000 1.779 110 c CB 1.168 43.701 42.510 0.038 0.000 2.322 110 c HN 1.244 nan 8.230 nan 0.000 0.500 111 G N -0.006 108.827 108.800 0.054 0.000 2.608 111 G HA2 0.773 4.739 3.960 0.011 0.000 0.291 111 G HA3 0.773 4.739 3.960 0.011 0.000 0.291 111 G C -0.500 174.414 174.900 0.022 0.000 1.425 111 G CA 0.490 45.615 45.100 0.042 0.000 0.787 111 G HN 1.851 nan 8.290 nan 0.000 0.484 112 G N -0.708 108.103 108.800 0.018 0.000 2.796 112 G HA2 0.256 4.223 3.960 0.011 0.000 0.571 112 G HA3 0.256 4.223 3.960 0.011 0.000 0.571 112 G C -0.791 174.112 174.900 0.004 0.000 1.370 112 G CA 0.082 45.188 45.100 0.011 0.000 0.856 112 G HN 0.966 nan 8.290 nan 0.000 0.538 113 K N 1.522 121.923 120.400 0.002 0.000 2.613 113 K HA 0.569 4.896 4.320 0.011 0.000 0.248 113 K C -1.542 175.056 176.600 -0.004 0.000 0.959 113 K CA -1.070 55.215 56.287 -0.003 0.000 0.855 113 K CB 1.507 34.007 32.500 -0.001 0.000 1.143 113 K HN 0.740 nan 8.250 nan 0.000 0.437 114 P HA 0.107 nan 4.420 nan 0.000 0.272 114 P C -0.509 176.780 177.300 -0.018 0.000 1.230 114 P CA -0.539 62.552 63.100 -0.015 0.000 0.788 114 P CB 1.209 32.898 31.700 -0.018 0.000 0.949 115 S N 0.302 115.983 115.700 -0.032 0.000 2.465 115 S HA 0.336 4.813 4.470 0.011 0.000 0.280 115 S C 0.168 174.738 174.600 -0.049 0.000 1.232 115 S CA -0.611 57.565 58.200 -0.040 0.000 1.066 115 S CB -0.836 62.322 63.200 -0.070 0.000 0.929 115 S HN 0.397 nan 8.310 nan 0.000 0.494 116 V N 3.424 123.324 119.914 -0.023 0.000 3.102 116 V HA 0.769 4.896 4.120 0.011 0.000 0.312 116 V C -2.989 173.110 176.094 0.008 0.000 1.135 116 V CA -3.049 59.242 62.300 -0.015 0.000 1.022 116 V CB 1.217 33.039 31.823 -0.002 0.000 1.056 116 V HN 0.517 nan 8.190 nan 0.000 0.436 117 P HA 0.278 nan 4.420 nan 0.000 0.267 117 P C 0.409 177.746 177.300 0.061 0.000 1.205 117 P CA 0.303 63.429 63.100 0.045 0.000 0.765 117 P CB 0.982 32.708 31.700 0.044 0.000 0.828 118 V N -0.088 119.879 119.914 0.089 0.000 3.398 118 V HA 0.404 4.531 4.120 0.011 0.000 0.298 118 V C -0.148 176.049 176.094 0.171 0.000 1.496 118 V CA 0.181 62.542 62.300 0.101 0.000 1.044 118 V CB -0.734 31.139 31.823 0.082 0.000 0.880 118 V HN 0.585 nan 8.190 nan 0.000 0.443 119 H N -0.151 118.949 119.070 0.050 0.000 3.129 119 H HA 0.518 5.081 4.556 0.012 0.000 0.342 119 H C -1.997 173.375 175.328 0.074 0.000 1.092 119 H CA -0.752 55.332 56.048 0.059 0.000 1.310 119 H CB 1.672 31.454 29.762 0.032 0.000 1.932 119 H HN 0.158 nan 8.280 nan 0.000 0.507 120 F N 4.829 124.417 119.950 -0.604 0.000 2.421 120 F HA 0.225 4.756 4.527 0.008 0.000 0.358 120 F C 0.551 175.927 175.800 -0.706 0.000 1.115 120 F CA -0.098 57.623 58.000 -0.466 0.000 1.160 120 F CB 0.826 39.647 39.000 -0.298 0.000 1.123 120 F HN 0.788 nan 8.300 nan 0.000 0.508 121 D N 3.675 123.633 120.400 -0.736 0.000 2.197 121 D HA 0.352 4.999 4.640 0.011 0.000 0.212 121 D C -0.029 176.118 176.300 -0.255 0.000 0.963 121 D CA 1.348 55.144 54.000 -0.340 0.000 0.864 121 D CB 0.414 41.130 40.800 -0.139 0.000 1.009 121 D HN 0.628 nan 8.370 nan 0.000 0.479 122 A N -1.312 121.199 122.820 -0.514 0.000 2.483 122 A HA 0.572 4.899 4.320 0.011 0.000 0.294 122 A C -1.492 175.973 177.584 -0.199 0.000 1.077 122 A CA -0.218 51.715 52.037 -0.173 0.000 0.633 122 A CB 0.615 19.579 19.000 -0.059 0.000 1.318 122 A HN 0.194 nan 8.150 nan 0.000 0.455 123 S N -0.616 115.125 115.700 0.068 0.000 2.521 123 S HA 0.800 5.277 4.470 0.011 0.000 0.295 123 S C -0.624 174.024 174.600 0.080 0.000 1.098 123 S CA -0.133 58.135 58.200 0.114 0.000 0.999 123 S CB 1.152 64.489 63.200 0.228 0.000 1.034 123 S HN 2.276 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.968 119.914 0.090 0.000 2.409 124 V HA 0.000 4.127 4.120 0.011 0.000 0.244 124 V CA 0.000 62.347 62.300 0.079 0.000 1.235 124 V CB 0.000 31.840 31.823 0.028 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556