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 3ohk_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 N N 1.112 119.812 118.700 0.001 0.000 2.398 2 N HA 0.175 4.915 4.740 -0.000 0.000 0.188 2 N C -0.458 175.053 175.510 0.002 0.000 1.122 2 N CA 0.512 53.563 53.050 0.002 0.000 0.866 2 N CB 0.459 38.947 38.487 0.001 0.000 0.970 2 N HN 0.330 nan 8.380 nan 0.000 0.462 3 R N -0.146 120.355 120.500 0.002 0.000 2.680 3 R HA 0.240 4.580 4.340 -0.000 0.000 0.278 3 R C 0.906 177.208 176.300 0.004 0.000 1.582 3 R CA -0.397 55.705 56.100 0.003 0.000 1.177 3 R CB 0.313 30.615 30.300 0.003 0.000 1.232 3 R HN -0.080 nan 8.270 nan 0.000 0.528 4 G N 1.988 110.791 108.800 0.004 0.000 2.574 4 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.220 4 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.220 4 G C 1.316 176.219 174.900 0.006 0.000 1.173 4 G CA 1.520 46.623 45.100 0.005 0.000 0.772 4 G HN 0.590 nan 8.290 nan 0.000 0.585 5 A N 0.823 123.647 122.820 0.007 0.000 1.842 5 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 5 A C 2.476 180.065 177.584 0.007 0.000 1.206 5 A CA 1.988 54.030 52.037 0.009 0.000 0.630 5 A CB -0.877 18.129 19.000 0.011 0.000 0.839 5 A HN 0.765 nan 8.150 nan 0.000 0.447 6 L N -0.614 120.612 121.223 0.005 0.000 2.064 6 L HA -0.252 4.088 4.340 -0.000 0.000 0.216 6 L C 2.301 179.170 176.870 -0.001 0.000 1.077 6 L CA 1.932 56.773 54.840 0.002 0.000 0.766 6 L CB -0.259 41.800 42.059 0.001 0.000 0.890 6 L HN 0.443 nan 8.230 nan 0.000 0.435 7 I N -0.042 120.528 120.570 0.001 0.000 2.090 7 I HA -0.336 3.834 4.170 -0.000 0.000 0.236 7 I C 2.587 178.704 176.117 -0.000 0.000 1.064 7 I CA 1.743 63.043 61.300 -0.000 0.000 1.324 7 I CB -1.007 36.995 38.000 0.002 0.000 1.044 7 I HN 0.399 nan 8.210 nan 0.000 0.399 8 K N 0.824 121.226 120.400 0.003 0.000 2.032 8 K HA -0.247 4.073 4.320 -0.000 0.000 0.218 8 K C 2.216 178.814 176.600 -0.003 0.000 1.054 8 K CA 1.829 58.119 56.287 0.006 0.000 0.941 8 K CB -0.370 32.139 32.500 0.014 0.000 0.720 8 K HN 0.210 nan 8.250 nan 0.000 0.449 9 L N 0.251 121.472 121.223 -0.002 0.000 2.021 9 L HA -0.291 4.049 4.340 -0.000 0.000 0.215 9 L C 2.438 179.287 176.870 -0.034 0.000 1.074 9 L CA 1.296 56.127 54.840 -0.014 0.000 0.760 9 L CB -0.594 41.463 42.059 -0.004 0.000 0.889 9 L HN 0.119 nan 8.230 nan 0.000 0.433 10 V N -0.241 119.660 119.914 -0.022 0.000 2.231 10 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 10 V C 2.489 178.566 176.094 -0.028 0.000 1.054 10 V CA 2.132 64.416 62.300 -0.025 0.000 1.015 10 V CB -0.419 31.394 31.823 -0.016 0.000 0.638 10 V HN 0.437 nan 8.190 nan 0.000 0.444 11 E N 0.627 120.820 120.200 -0.011 0.000 2.108 11 E HA -0.156 4.194 4.350 -0.000 0.000 0.203 11 E C 1.271 177.888 176.600 0.029 0.000 1.022 11 E CA 1.224 57.637 56.400 0.023 0.000 0.823 11 E CB -0.483 29.226 29.700 0.015 0.000 0.744 11 E HN 0.576 nan 8.360 nan 0.000 0.456 12 S N 0.979 116.612 115.700 -0.111 0.000 2.515 12 S HA 0.206 4.676 4.470 -0.000 0.000 0.285 12 S C 0.594 175.075 174.600 -0.198 0.000 1.265 12 S CA 0.029 58.029 58.200 -0.332 0.000 1.079 12 S CB 0.563 63.459 63.200 -0.507 0.000 0.877 12 S HN 0.141 nan 8.310 nan 0.000 0.493 13 R N 1.706 122.114 120.500 -0.155 0.000 2.583 13 R HA -0.016 4.324 4.340 -0.000 0.000 0.072 13 R C -1.304 174.850 176.300 -0.242 0.000 0.509 13 R CA -0.105 55.901 56.100 -0.156 0.000 0.746 13 R CB -0.996 29.214 30.300 -0.149 0.000 0.903 13 R HN 0.685 nan 8.270 nan 0.000 0.591 14 Y N -0.346 119.785 120.300 -0.281 0.000 2.607 14 Y HA 0.239 4.789 4.550 -0.000 0.000 0.266 14 Y C 1.009 176.897 175.900 -0.020 0.000 1.178 14 Y CA -0.553 57.468 58.100 -0.131 0.000 1.226 14 Y CB 0.893 39.277 38.460 -0.127 0.000 1.144 14 Y HN -0.104 nan 8.280 nan 0.000 0.528 15 V N 1.620 121.562 119.914 0.046 0.000 2.488 15 V HA 0.446 4.566 4.120 -0.000 0.000 0.277 15 V C -0.156 176.120 176.094 0.303 0.000 1.046 15 V CA -0.508 61.926 62.300 0.224 0.000 0.986 15 V CB 0.921 32.795 31.823 0.085 0.000 0.989 15 V HN 0.110 nan 8.190 nan 0.000 0.475 16 R N 4.660 125.440 120.500 0.466 0.000 2.272 16 R HA 0.355 4.695 4.340 -0.000 0.000 0.323 16 R C 0.058 176.393 176.300 0.059 0.000 1.002 16 R CA -0.100 56.102 56.100 0.170 0.000 0.900 16 R CB 0.899 31.258 30.300 0.098 0.000 1.151 16 R HN 1.005 nan 8.270 nan 0.000 0.507 17 T N 1.158 115.751 114.554 0.064 0.000 2.907 17 T HA 0.208 4.558 4.350 -0.000 0.000 0.298 17 T C 0.636 175.341 174.700 0.008 0.000 1.017 17 T CA 0.438 62.554 62.100 0.027 0.000 1.118 17 T CB 0.452 69.338 68.868 0.029 0.000 0.948 17 T HN 0.785 nan 8.240 nan 0.000 0.531 18 D N 2.111 122.508 120.400 -0.005 0.000 4.431 18 D HA -0.122 4.518 4.640 -0.000 0.000 0.097 18 D C -0.623 175.668 176.300 -0.014 0.000 0.397 18 D CA -0.288 53.709 54.000 -0.006 0.000 0.575 18 D CB -1.479 39.320 40.800 -0.002 0.000 1.639 18 D HN 0.526 nan 8.370 nan 0.000 0.033 19 L N 1.423 122.632 121.223 -0.023 0.000 2.360 19 L HA 0.662 5.002 4.340 -0.000 0.000 0.271 19 L C -2.004 174.872 176.870 0.010 0.000 1.057 19 L CA -1.756 53.074 54.840 -0.016 0.000 0.803 19 L CB 0.847 42.886 42.059 -0.033 0.000 1.207 19 L HN -0.186 nan 8.230 nan 0.000 0.445 20 P HA 0.216 nan 4.420 nan 0.000 0.279 20 P C -0.905 176.470 177.300 0.125 0.000 1.239 20 P CA -0.566 62.572 63.100 0.063 0.000 0.789 20 P CB 0.695 32.427 31.700 0.054 0.000 0.933 21 E N 1.454 121.685 120.200 0.052 0.000 2.354 21 E HA 0.421 4.771 4.350 -0.000 0.000 0.269 21 E C -0.730 175.921 176.600 0.086 0.000 1.036 21 E CA -0.180 56.205 56.400 -0.025 0.000 0.876 21 E CB 0.278 29.937 29.700 -0.069 0.000 1.009 21 E HN 0.425 nan 8.360 nan 0.000 0.416 22 F N 0.573 120.472 119.950 -0.085 0.000 2.713 22 F HA 0.593 5.120 4.527 -0.000 0.000 0.311 22 F C -1.233 174.533 175.800 -0.058 0.000 1.141 22 F CA -1.227 56.729 58.000 -0.073 0.000 0.939 22 F CB 1.010 39.950 39.000 -0.101 0.000 1.325 22 F HN 0.352 nan 8.300 nan 0.000 0.453 23 R N -0.186 120.414 120.500 0.167 0.000 2.764 23 R HA 0.504 4.844 4.340 -0.000 0.000 0.270 23 R C -3.075 173.327 176.300 0.170 0.000 1.014 23 R CA -1.988 54.164 56.100 0.088 0.000 0.904 23 R CB 0.931 31.231 30.300 -0.000 0.000 1.236 23 R HN 0.342 nan 8.270 nan 0.000 0.466 24 P HA -0.167 nan 4.420 nan 0.000 0.083 24 P C 0.182 177.532 177.300 0.082 0.000 0.866 24 P CA 1.683 64.845 63.100 0.104 0.000 0.952 24 P CB -0.599 31.132 31.700 0.052 0.000 1.712 25 G N -0.940 107.922 108.800 0.103 0.000 2.865 25 G HA2 0.063 4.023 3.960 -0.000 0.000 0.204 25 G HA3 0.063 4.023 3.960 -0.000 0.000 0.204 25 G C 0.196 175.121 174.900 0.043 0.000 1.140 25 G CA 0.292 45.433 45.100 0.068 0.000 0.842 25 G HN 0.314 nan 8.290 nan 0.000 0.631 26 D N -0.389 120.031 120.400 0.033 0.000 3.607 26 D HA -0.027 4.613 4.640 -0.000 0.000 0.141 26 D C -0.090 176.180 176.300 -0.051 0.000 1.013 26 D CA -0.010 53.990 54.000 -0.001 0.000 1.860 26 D CB -0.727 40.073 40.800 -0.000 0.000 0.711 26 D HN 0.222 nan 8.370 nan 0.000 0.879 27 T N -0.862 113.613 114.554 -0.131 0.000 2.732 27 T HA 0.635 4.985 4.350 -0.000 0.000 0.287 27 T C -0.060 174.573 174.700 -0.112 0.000 0.993 27 T CA 0.007 61.964 62.100 -0.239 0.000 0.966 27 T CB 1.110 69.592 68.868 -0.643 0.000 1.047 27 T HN -0.005 nan 8.240 nan 0.000 0.527 28 V N 3.010 122.857 119.914 -0.111 0.000 3.063 28 V HA 0.473 4.593 4.120 -0.000 0.000 0.249 28 V C -0.426 175.646 176.094 -0.036 0.000 0.908 28 V CA -0.731 61.554 62.300 -0.026 0.000 0.966 28 V CB 1.207 33.011 31.823 -0.033 0.000 1.015 28 V HN 0.867 nan 8.190 nan 0.000 0.512 29 R N 0.987 121.472 120.500 -0.025 0.000 2.870 29 R HA 0.780 5.120 4.340 -0.000 0.000 0.262 29 R C 0.419 176.679 176.300 -0.067 0.000 1.112 29 R CA 0.162 56.230 56.100 -0.053 0.000 0.976 29 R CB 1.546 31.792 30.300 -0.089 0.000 1.261 29 R HN 0.385 nan 8.270 nan 0.000 0.453 30 V N -0.725 119.159 119.914 -0.051 0.000 4.245 30 V HA 0.510 4.630 4.120 -0.000 0.000 0.242 30 V C 0.500 176.603 176.094 0.014 0.000 0.851 30 V CA 1.115 63.411 62.300 -0.005 0.000 0.871 30 V CB -0.507 31.326 31.823 0.017 0.000 1.057 30 V HN 1.020 nan 8.190 nan 0.000 0.341 31 S N -2.372 113.387 115.700 0.098 0.000 2.979 31 S HA 0.536 5.006 4.470 -0.000 0.000 0.302 31 S C -0.155 174.708 174.600 0.439 0.000 1.250 31 S CA -0.056 58.219 58.200 0.124 0.000 1.148 31 S CB 0.473 63.523 63.200 -0.250 0.000 1.409 31 S HN 1.159 nan 8.310 nan 0.000 0.517 32 Y N -1.349 118.973 120.300 0.036 0.000 3.267 32 Y HA 0.670 5.220 4.550 -0.000 0.000 0.156 32 Y C -0.636 175.287 175.900 0.038 0.000 0.922 32 Y CA -0.673 57.450 58.100 0.038 0.000 1.867 32 Y CB -0.284 38.205 38.460 0.048 0.000 1.383 32 Y HN 0.615 nan 8.280 nan 0.000 0.284 33 K N 1.917 122.319 120.400 0.003 0.000 6.281 33 K HA -0.033 4.287 4.320 -0.000 0.000 0.629 33 K C -1.271 175.349 176.600 0.033 0.000 1.517 33 K CA 0.223 56.488 56.287 -0.036 0.000 1.607 33 K CB -1.274 31.189 32.500 -0.062 0.000 1.837 33 K HN 0.320 nan 8.250 nan 0.000 0.354 34 V N 3.525 123.466 119.914 0.045 0.000 2.834 34 V HA 0.848 4.968 4.120 -0.000 0.000 0.313 34 V C 0.711 176.818 176.094 0.022 0.000 1.060 34 V CA 0.413 62.739 62.300 0.043 0.000 0.989 34 V CB 1.834 33.690 31.823 0.056 0.000 1.041 34 V HN 0.887 nan 8.190 nan 0.000 0.459 35 K N 0.851 121.263 120.400 0.019 0.000 6.212 35 K HA 0.039 4.359 4.320 -0.000 0.000 0.823 35 K C 0.163 176.770 176.600 0.011 0.000 0.885 35 K CA -0.155 56.139 56.287 0.012 0.000 1.088 35 K CB -0.325 32.178 32.500 0.005 0.000 2.102 35 K HN 0.441 nan 8.250 nan 0.000 1.064 36 E N -0.350 119.855 120.200 0.007 0.000 3.426 36 E HA -0.305 4.045 4.350 -0.000 0.000 0.291 36 E C 0.878 177.483 176.600 0.009 0.000 0.898 36 E CA 2.128 58.532 56.400 0.007 0.000 0.970 36 E CB -1.632 28.072 29.700 0.007 0.000 1.489 36 E HN 1.306 nan 8.360 nan 0.000 0.461 37 G N 0.078 108.884 108.800 0.011 0.000 2.189 37 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.267 37 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.267 37 G C -0.076 174.833 174.900 0.015 0.000 0.975 37 G CA 0.755 45.863 45.100 0.012 0.000 0.644 37 G HN 0.695 nan 8.290 nan 0.000 0.537 38 N N -1.261 117.449 118.700 0.017 0.000 2.269 38 N HA 0.516 5.256 4.740 -0.000 0.000 0.304 38 N C 0.713 176.239 175.510 0.027 0.000 1.072 38 N CA -1.040 52.023 53.050 0.021 0.000 0.802 38 N CB 1.078 39.576 38.487 0.018 0.000 1.348 38 N HN 0.161 nan 8.380 nan 0.000 0.484 39 R N -0.200 120.320 120.500 0.034 0.000 2.310 39 R HA 0.055 4.395 4.340 -0.000 0.000 0.202 39 R C 0.764 177.095 176.300 0.052 0.000 0.933 39 R CA 0.300 56.428 56.100 0.047 0.000 1.054 39 R CB -0.157 30.174 30.300 0.052 0.000 0.985 39 R HN 0.731 nan 8.270 nan 0.000 0.489 40 T N -1.351 113.226 114.554 0.039 0.000 2.914 40 T HA 0.266 4.616 4.350 -0.000 0.000 0.313 40 T C 0.274 174.992 174.700 0.030 0.000 1.137 40 T CA -0.784 61.339 62.100 0.038 0.000 0.946 40 T CB 0.722 69.608 68.868 0.030 0.000 1.558 40 T HN 0.053 nan 8.240 nan 0.000 0.565 41 R N 0.273 120.787 120.500 0.024 0.000 1.245 41 R HA -0.131 4.209 4.340 -0.000 0.000 0.421 41 R C -1.145 175.163 176.300 0.014 0.000 1.297 41 R CA 0.212 56.320 56.100 0.013 0.000 0.855 41 R CB -1.700 28.602 30.300 0.005 0.000 2.846 41 R HN 0.998 nan 8.270 nan 0.000 0.507 42 I N 1.769 122.347 120.570 0.014 0.000 2.361 42 I HA 0.359 4.529 4.170 -0.000 0.000 0.282 42 I C 0.688 176.804 176.117 -0.001 0.000 1.075 42 I CA -0.517 60.791 61.300 0.013 0.000 1.205 42 I CB 1.353 39.371 38.000 0.030 0.000 1.406 42 I HN 0.453 nan 8.210 nan 0.000 0.481 43 Q N 5.063 124.849 119.800 -0.023 0.000 2.327 43 Q HA 0.254 4.594 4.340 -0.000 0.000 0.254 43 Q C -1.050 174.956 176.000 0.010 0.000 0.952 43 Q CA -0.349 55.447 55.803 -0.011 0.000 0.884 43 Q CB 1.237 29.962 28.738 -0.021 0.000 1.224 43 Q HN 0.633 nan 8.270 nan 0.000 0.422 44 D N 2.658 123.077 120.400 0.032 0.000 2.277 44 D HA 0.352 4.992 4.640 -0.000 0.000 0.250 44 D C -1.353 175.025 176.300 0.131 0.000 1.032 44 D CA -0.117 53.915 54.000 0.055 0.000 0.947 44 D CB 1.017 41.827 40.800 0.018 0.000 1.159 44 D HN 0.498 nan 8.370 nan 0.000 0.460 45 F N 0.979 120.929 119.950 -0.001 0.000 2.562 45 F HA 0.178 4.705 4.527 -0.000 0.000 0.319 45 F C -0.629 175.194 175.800 0.038 0.000 1.154 45 F CA -0.683 57.347 58.000 0.051 0.000 0.931 45 F CB 1.643 40.734 39.000 0.150 0.000 1.198 45 F HN 0.163 nan 8.300 nan 0.000 0.444 46 E N 4.909 124.982 120.200 -0.212 0.000 2.207 46 E HA 0.646 4.996 4.350 -0.000 0.000 0.250 46 E C -0.831 175.701 176.600 -0.114 0.000 0.890 46 E CA -0.517 55.830 56.400 -0.090 0.000 0.749 46 E CB 1.088 30.723 29.700 -0.109 0.000 1.193 46 E HN 0.818 nan 8.360 nan 0.000 0.423 47 G N 2.939 111.771 108.800 0.055 0.000 2.725 47 G HA2 0.472 4.432 3.960 -0.000 0.000 0.288 47 G HA3 0.472 4.432 3.960 -0.000 0.000 0.288 47 G C -1.016 173.931 174.900 0.078 0.000 1.399 47 G CA -0.942 44.204 45.100 0.076 0.000 0.859 47 G HN 0.423 nan 8.290 nan 0.000 0.479 48 I N 0.389 120.995 120.570 0.061 0.000 2.588 48 I HA 0.186 4.356 4.170 -0.000 0.000 0.283 48 I C 0.808 176.983 176.117 0.097 0.000 1.119 48 I CA -0.094 61.235 61.300 0.049 0.000 1.419 48 I CB 1.732 39.738 38.000 0.009 0.000 1.394 48 I HN 0.148 nan 8.210 nan 0.000 0.562 49 V N 8.129 128.109 119.914 0.109 0.000 2.387 49 V HA 0.107 4.227 4.120 -0.000 0.000 0.260 49 V C 0.911 177.075 176.094 0.116 0.000 1.054 49 V CA 0.175 62.587 62.300 0.187 0.000 0.967 49 V CB 0.137 32.127 31.823 0.279 0.000 1.036 49 V HN 0.656 nan 8.190 nan 0.000 0.481 50 I N 6.158 126.772 120.570 0.074 0.000 3.059 50 I HA 0.278 4.448 4.170 -0.000 0.000 0.270 50 I C 1.107 177.170 176.117 -0.089 0.000 1.238 50 I CA 0.803 62.077 61.300 -0.043 0.000 1.478 50 I CB -0.379 37.590 38.000 -0.053 0.000 1.097 50 I HN 0.740 nan 8.210 nan 0.000 0.455 51 R N 0.277 120.793 120.500 0.027 0.000 2.725 51 R HA 0.334 4.674 4.340 -0.000 0.000 0.254 51 R C -2.220 174.167 176.300 0.146 0.000 1.076 51 R CA -0.472 55.636 56.100 0.013 0.000 0.940 51 R CB 0.695 30.941 30.300 -0.090 0.000 1.260 51 R HN -0.012 nan 8.270 nan 0.000 0.466 52 I N 4.801 125.439 120.570 0.114 0.000 2.468 52 I HA 0.392 4.562 4.170 -0.000 0.000 0.285 52 I C -0.284 175.878 176.117 0.074 0.000 1.039 52 I CA -0.801 60.584 61.300 0.142 0.000 1.074 52 I CB 1.887 39.927 38.000 0.066 0.000 1.228 52 I HN 0.517 nan 8.210 nan 0.000 0.436 53 R N 5.875 126.425 120.500 0.083 0.000 2.343 53 R HA 0.712 5.052 4.340 -0.000 0.000 0.320 53 R C -0.969 175.359 176.300 0.046 0.000 0.956 53 R CA -0.818 55.315 56.100 0.054 0.000 0.836 53 R CB 1.413 31.745 30.300 0.053 0.000 1.151 53 R HN 0.509 nan 8.270 nan 0.000 0.450 54 R N 2.035 122.554 120.500 0.031 0.000 2.428 54 R HA 0.250 4.590 4.340 -0.000 0.000 0.294 54 R C -0.311 176.003 176.300 0.024 0.000 1.000 54 R CA -0.862 55.254 56.100 0.026 0.000 0.960 54 R CB 0.956 31.264 30.300 0.014 0.000 1.076 54 R HN 0.722 nan 8.270 nan 0.000 0.475 55 N N 0.574 119.289 118.700 0.026 0.000 2.600 55 N HA 0.094 4.834 4.740 -0.000 0.000 0.246 55 N C 0.192 175.728 175.510 0.043 0.000 1.454 55 N CA 0.751 53.816 53.050 0.025 0.000 1.120 55 N CB 0.415 38.907 38.487 0.009 0.000 1.478 55 N HN 0.840 nan 8.380 nan 0.000 0.541 56 G N 1.071 109.908 108.800 0.061 0.000 4.026 56 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.309 56 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.309 56 G C 0.130 175.125 174.900 0.159 0.000 1.411 56 G CA 0.484 45.644 45.100 0.100 0.000 1.037 56 G HN 0.517 nan 8.290 nan 0.000 0.687 57 F N 3.011 122.943 119.950 -0.031 0.000 2.461 57 F HA 0.432 4.959 4.527 -0.000 0.000 0.337 57 F C 1.867 177.609 175.800 -0.097 0.000 1.079 57 F CA 0.751 58.674 58.000 -0.129 0.000 1.032 57 F CB 0.811 39.711 39.000 -0.167 0.000 1.327 57 F HN 1.093 nan 8.300 nan 0.000 0.491 58 N N -0.505 117.424 118.700 -1.286 0.000 2.886 58 N HA -0.354 4.386 4.740 -0.000 0.000 0.229 58 N C 0.352 175.713 175.510 -0.248 0.000 0.847 58 N CA 1.058 53.665 53.050 -0.738 0.000 1.132 58 N CB -2.360 35.784 38.487 -0.573 0.000 1.018 58 N HN 0.858 nan 8.380 nan 0.000 0.624 59 T N 1.549 116.036 114.554 -0.113 0.000 2.542 59 T HA 0.070 4.420 4.350 -0.000 0.000 0.246 59 T C 0.737 175.484 174.700 0.078 0.000 1.052 59 T CA 0.841 62.945 62.100 0.006 0.000 1.251 59 T CB -0.334 68.564 68.868 0.050 0.000 1.031 59 T HN 0.462 nan 8.240 nan 0.000 0.498 60 T N 3.317 117.910 114.554 0.065 0.000 2.874 60 T HA 0.680 5.030 4.350 -0.000 0.000 0.281 60 T C -0.227 174.612 174.700 0.231 0.000 0.994 60 T CA -0.971 61.194 62.100 0.108 0.000 1.015 60 T CB 0.923 69.778 68.868 -0.020 0.000 1.028 60 T HN 0.847 nan 8.240 nan 0.000 0.523 61 F N -1.238 118.781 119.950 0.115 0.000 2.613 61 F HA 0.758 5.285 4.527 -0.000 0.000 0.310 61 F C -0.594 175.286 175.800 0.133 0.000 1.085 61 F CA -0.997 57.097 58.000 0.156 0.000 0.945 61 F CB 1.839 41.022 39.000 0.304 0.000 1.298 61 F HN 0.856 nan 8.300 nan 0.000 0.455 62 T N 1.742 116.308 114.554 0.021 0.000 2.886 62 T HA 0.682 5.032 4.350 -0.000 0.000 0.292 62 T C -1.642 173.093 174.700 0.060 0.000 1.012 62 T CA -0.583 61.422 62.100 -0.158 0.000 0.982 62 T CB 1.470 70.265 68.868 -0.122 0.000 1.018 62 T HN 1.586 nan 8.240 nan 0.000 0.451 63 V N 3.852 123.786 119.914 0.034 0.000 2.680 63 V HA 0.858 4.978 4.120 -0.000 0.000 0.309 63 V C -0.611 175.624 176.094 0.234 0.000 1.052 63 V CA -1.105 61.328 62.300 0.222 0.000 0.908 63 V CB 1.829 33.902 31.823 0.417 0.000 1.001 63 V HN 1.224 nan 8.190 nan 0.000 0.431 64 R N 4.205 124.831 120.500 0.210 0.000 2.445 64 R HA 0.771 5.111 4.340 -0.000 0.000 0.308 64 R C -1.082 175.308 176.300 0.150 0.000 0.961 64 R CA -0.659 55.545 56.100 0.173 0.000 0.862 64 R CB 1.610 31.954 30.300 0.073 0.000 1.144 64 R HN 0.812 nan 8.270 nan 0.000 0.447 65 K N 2.588 123.063 120.400 0.125 0.000 2.482 65 K HA 0.401 4.721 4.320 -0.000 0.000 0.257 65 K C -1.724 174.868 176.600 -0.013 0.000 0.969 65 K CA -0.773 55.500 56.287 -0.023 0.000 0.842 65 K CB 2.274 34.623 32.500 -0.253 0.000 1.359 65 K HN 0.343 nan 8.250 nan 0.000 0.441 66 V N 2.041 121.930 119.914 -0.041 0.000 2.383 66 V HA 0.451 4.571 4.120 -0.000 0.000 0.275 66 V C -0.379 175.689 176.094 -0.043 0.000 1.036 66 V CA -0.638 61.647 62.300 -0.024 0.000 0.889 66 V CB 1.137 32.943 31.823 -0.029 0.000 0.985 66 V HN 0.702 nan 8.190 nan 0.000 0.459 67 S N 5.455 121.171 115.700 0.026 0.000 2.577 67 S HA 0.659 5.129 4.470 -0.000 0.000 0.294 67 S C -0.575 174.211 174.600 0.310 0.000 1.161 67 S CA -0.273 58.000 58.200 0.121 0.000 1.143 67 S CB -0.339 62.950 63.200 0.148 0.000 0.991 67 S HN 0.661 nan 8.310 nan 0.000 0.475 68 Y N 1.035 121.314 120.300 -0.034 0.000 2.922 68 Y HA -0.343 4.207 4.550 -0.000 0.000 0.464 68 Y C 1.717 177.606 175.900 -0.017 0.000 1.226 68 Y CA 0.900 58.987 58.100 -0.023 0.000 2.409 68 Y CB -1.330 37.119 38.460 -0.018 0.000 1.270 68 Y HN 0.624 nan 8.280 nan 0.000 0.632 69 G N -0.009 108.884 108.800 0.156 0.000 2.615 69 G HA2 0.141 4.101 3.960 -0.000 0.000 0.213 69 G HA3 0.141 4.101 3.960 -0.000 0.000 0.213 69 G C -0.166 174.769 174.900 0.058 0.000 1.135 69 G CA 1.114 46.258 45.100 0.074 0.000 0.772 69 G HN 0.356 nan 8.290 nan 0.000 0.542 70 V N 0.120 120.081 119.914 0.078 0.000 2.495 70 V HA 0.643 4.763 4.120 -0.000 0.000 0.298 70 V C 0.831 176.957 176.094 0.054 0.000 1.031 70 V CA -0.735 61.600 62.300 0.059 0.000 0.871 70 V CB 1.489 33.348 31.823 0.059 0.000 0.988 70 V HN 0.200 nan 8.190 nan 0.000 0.432 71 G N 3.367 112.192 108.800 0.041 0.000 2.483 71 G HA2 0.512 4.472 3.960 -0.000 0.000 0.248 71 G HA3 0.512 4.472 3.960 -0.000 0.000 0.248 71 G C -0.712 174.226 174.900 0.063 0.000 1.248 71 G CA -0.081 45.045 45.100 0.043 0.000 0.838 71 G HN 0.670 nan 8.290 nan 0.000 0.566 72 V N 1.331 121.300 119.914 0.092 0.000 2.971 72 V HA 0.538 4.658 4.120 -0.000 0.000 0.309 72 V C -0.616 175.596 176.094 0.196 0.000 1.130 72 V CA -0.982 61.404 62.300 0.144 0.000 0.964 72 V CB 2.162 34.111 31.823 0.209 0.000 1.029 72 V HN 0.855 nan 8.190 nan 0.000 0.427 73 E N 2.825 123.096 120.200 0.118 0.000 2.256 73 E HA 0.624 4.974 4.350 -0.000 0.000 0.268 73 E C -1.244 175.260 176.600 -0.161 0.000 0.877 73 E CA -0.971 55.450 56.400 0.035 0.000 0.757 73 E CB 2.908 32.609 29.700 0.002 0.000 1.183 73 E HN 0.405 nan 8.360 nan 0.000 0.418 74 R N 2.218 122.460 120.500 -0.430 0.000 2.711 74 R HA 0.588 4.928 4.340 -0.000 0.000 0.284 74 R C -0.565 175.140 176.300 -0.993 0.000 0.968 74 R CA -0.766 54.838 56.100 -0.827 0.000 0.924 74 R CB 1.675 31.161 30.300 -1.357 0.000 1.162 74 R HN 0.561 nan 8.270 nan 0.000 0.465 75 I N 2.990 122.960 120.570 -0.999 0.000 2.406 75 I HA 0.412 4.582 4.170 -0.000 0.000 0.290 75 I C -0.738 174.756 176.117 -1.038 0.000 0.999 75 I CA -0.628 60.150 61.300 -0.870 0.000 1.124 75 I CB 1.158 38.894 38.000 -0.441 0.000 1.289 75 I HN 0.316 nan 8.210 nan 0.000 0.441 76 F N 5.767 125.322 119.950 -0.657 0.000 2.520 76 F HA 0.412 4.939 4.527 -0.000 0.000 0.322 76 F C -1.769 173.879 175.800 -0.254 0.000 1.103 76 F CA -2.017 55.688 58.000 -0.491 0.000 0.926 76 F CB 1.359 40.019 39.000 -0.567 0.000 1.154 76 F HN 0.241 nan 8.300 nan 0.000 0.453 77 P HA -0.149 nan 4.420 nan 0.000 0.222 77 P C 1.175 178.660 177.300 0.308 0.000 1.142 77 P CA 1.377 64.541 63.100 0.108 0.000 0.788 77 P CB 0.196 31.914 31.700 0.030 0.000 0.767 78 L N -4.547 116.963 121.223 0.478 0.000 5.051 78 L HA -0.260 4.080 4.340 -0.000 0.000 0.432 78 L C -0.914 175.948 176.870 -0.014 0.000 1.055 78 L CA 0.850 55.895 54.840 0.342 0.000 1.095 78 L CB -1.356 40.884 42.059 0.302 0.000 1.957 78 L HN 0.254 nan 8.230 nan 0.000 0.727 79 H N -2.189 116.950 119.070 0.114 0.000 2.865 79 H HA 0.670 5.226 4.556 -0.000 0.000 0.362 79 H C 0.417 175.774 175.328 0.047 0.000 1.114 79 H CA 0.075 56.188 56.048 0.109 0.000 1.208 79 H CB 1.880 31.765 29.762 0.204 0.000 1.727 79 H HN 0.085 nan 8.280 nan 0.000 0.534 80 S N 1.656 117.434 115.700 0.131 0.000 1.289 80 S HA -0.129 4.341 4.470 -0.000 0.000 0.253 80 S C -1.849 172.737 174.600 -0.024 0.000 0.595 80 S CA 0.501 58.745 58.200 0.073 0.000 1.069 80 S CB -1.839 61.422 63.200 0.101 0.000 0.855 80 S HN 0.618 nan 8.310 nan 0.000 0.490 81 P HA 0.529 nan 4.420 nan 0.000 0.218 81 P C -1.315 175.941 177.300 -0.075 0.000 1.826 81 P CA 0.053 63.031 63.100 -0.204 0.000 0.946 81 P CB -0.201 31.134 31.700 -0.608 0.000 1.728 82 L N 0.200 121.414 121.223 -0.014 0.000 2.319 82 L HA 0.399 4.739 4.340 -0.000 0.000 0.281 82 L C 1.522 178.410 176.870 0.031 0.000 1.005 82 L CA -0.574 54.286 54.840 0.033 0.000 0.828 82 L CB 1.040 43.094 42.059 -0.009 0.000 1.227 82 L HN -0.038 nan 8.230 nan 0.000 0.415 83 I N 0.983 121.580 120.570 0.044 0.000 2.402 83 I HA -0.003 4.167 4.170 -0.000 0.000 0.221 83 I C 0.841 176.962 176.117 0.006 0.000 1.059 83 I CA 0.189 61.505 61.300 0.027 0.000 1.371 83 I CB -0.287 37.732 38.000 0.031 0.000 1.182 83 I HN 0.726 nan 8.210 nan 0.000 0.403 84 Q N 1.631 121.430 119.800 -0.002 0.000 2.180 84 Q HA 0.484 4.824 4.340 -0.000 0.000 0.241 84 Q C -0.752 175.226 176.000 -0.037 0.000 0.970 84 Q CA -0.920 54.872 55.803 -0.017 0.000 0.919 84 Q CB 1.651 30.379 28.738 -0.016 0.000 1.222 84 Q HN 0.412 nan 8.270 nan 0.000 0.482 85 K N 1.083 121.451 120.400 -0.053 0.000 2.507 85 K HA 0.571 4.891 4.320 -0.000 0.000 0.251 85 K C -2.014 174.528 176.600 -0.095 0.000 0.943 85 K CA -0.585 55.645 56.287 -0.096 0.000 0.794 85 K CB 1.549 33.981 32.500 -0.114 0.000 1.188 85 K HN 0.785 nan 8.250 nan 0.000 0.428 86 I N 4.128 124.631 120.570 -0.111 0.000 2.571 86 I HA 0.222 4.392 4.170 -0.000 0.000 0.289 86 I C -1.392 174.665 176.117 -0.100 0.000 1.115 86 I CA -0.657 60.593 61.300 -0.083 0.000 1.045 86 I CB 1.757 39.727 38.000 -0.051 0.000 1.238 86 I HN 0.709 nan 8.210 nan 0.000 0.424 87 D N 7.179 127.528 120.400 -0.085 0.000 2.193 87 D HA 0.342 4.982 4.640 -0.000 0.000 0.249 87 D C 0.497 176.769 176.300 -0.048 0.000 1.034 87 D CA -0.491 53.458 54.000 -0.085 0.000 0.902 87 D CB 2.635 43.390 40.800 -0.075 0.000 1.182 87 D HN 0.348 nan 8.370 nan 0.000 0.436 88 I N -0.289 120.255 120.570 -0.043 0.000 3.132 88 I HA 0.018 4.188 4.170 -0.000 0.000 0.255 88 I C 0.142 176.248 176.117 -0.019 0.000 1.118 88 I CA 0.411 61.692 61.300 -0.031 0.000 1.463 88 I CB 0.678 38.658 38.000 -0.034 0.000 1.356 88 I HN 0.160 nan 8.210 nan 0.000 0.463 89 V N 1.256 121.162 119.914 -0.014 0.000 2.638 89 V HA 0.297 4.417 4.120 -0.000 0.000 0.306 89 V C -0.430 175.667 176.094 0.005 0.000 1.052 89 V CA -0.608 61.690 62.300 -0.004 0.000 0.885 89 V CB 1.692 33.514 31.823 -0.002 0.000 0.999 89 V HN 0.234 nan 8.190 nan 0.000 0.424 90 Q N 4.010 123.818 119.800 0.012 0.000 2.571 90 Q HA 0.432 4.772 4.340 -0.000 0.000 0.222 90 Q C 0.338 176.354 176.000 0.027 0.000 1.167 90 Q CA -0.249 55.570 55.803 0.027 0.000 0.966 90 Q CB 0.375 29.132 28.738 0.032 0.000 1.274 90 Q HN 0.873 nan 8.270 nan 0.000 0.552 91 R N -0.090 120.427 120.500 0.028 0.000 2.792 91 R HA 0.727 5.067 4.340 -0.000 0.000 0.100 91 R C 0.979 177.300 176.300 0.036 0.000 0.904 91 R CA -0.177 55.940 56.100 0.028 0.000 0.707 91 R CB -0.437 29.876 30.300 0.021 0.000 0.663 91 R HN 0.307 nan 8.270 nan 0.000 0.354 92 G N 0.260 109.082 108.800 0.036 0.000 3.548 92 G HA2 -0.465 3.495 3.960 -0.000 0.000 0.224 92 G HA3 -0.465 3.495 3.960 -0.000 0.000 0.224 92 G C 0.919 175.851 174.900 0.054 0.000 1.351 92 G CA 1.442 46.570 45.100 0.047 0.000 0.905 92 G HN 0.735 nan 8.290 nan 0.000 0.561 93 R N -0.339 120.190 120.500 0.047 0.000 4.002 93 R HA -0.191 4.149 4.340 -0.000 0.000 0.443 93 R C 1.165 177.498 176.300 0.055 0.000 0.770 93 R CA 2.233 58.360 56.100 0.044 0.000 1.648 93 R CB -2.126 28.197 30.300 0.038 0.000 2.287 93 R HN 2.673 nan 8.270 nan 0.000 0.454 94 A N 1.540 124.406 122.820 0.078 0.000 1.565 94 A HA -0.227 4.093 4.320 -0.000 0.000 0.326 94 A C 0.910 178.543 177.584 0.081 0.000 1.013 94 A CA 1.416 53.517 52.037 0.106 0.000 1.468 94 A CB -0.214 18.840 19.000 0.091 0.000 0.718 94 A HN 0.457 nan 8.150 nan 0.000 0.175 95 R N 1.577 122.122 120.500 0.076 0.000 2.328 95 R HA 0.007 4.347 4.340 -0.000 0.000 0.200 95 R C 0.867 177.191 176.300 0.040 0.000 0.983 95 R CA 1.176 57.300 56.100 0.040 0.000 1.062 95 R CB -0.347 29.960 30.300 0.012 0.000 0.956 95 R HN 0.912 nan 8.270 nan 0.000 0.479 96 R N -2.839 117.703 120.500 0.070 0.000 2.795 96 R HA 0.628 4.968 4.340 -0.000 0.000 0.268 96 R C 0.105 176.440 176.300 0.059 0.000 1.041 96 R CA -0.454 55.684 56.100 0.064 0.000 0.927 96 R CB 0.649 30.996 30.300 0.078 0.000 1.235 96 R HN -0.172 nan 8.270 nan 0.000 0.463 97 A N 0.429 123.272 122.820 0.039 0.000 1.984 97 A HA 0.159 4.479 4.320 -0.000 0.000 0.214 97 A C 0.073 177.640 177.584 -0.029 0.000 1.173 97 A CA 0.952 52.998 52.037 0.014 0.000 0.673 97 A CB 0.018 19.028 19.000 0.017 0.000 0.830 97 A HN 0.419 nan 8.150 nan 0.000 0.453 98 K N -0.048 120.316 120.400 -0.059 0.000 2.463 98 K HA 0.556 4.876 4.320 -0.000 0.000 0.255 98 K C -1.186 175.274 176.600 -0.235 0.000 0.942 98 K CA -0.229 55.894 56.287 -0.275 0.000 0.814 98 K CB 1.643 33.931 32.500 -0.353 0.000 1.122 98 K HN 0.141 nan 8.250 nan 0.000 0.425 99 L N 1.502 122.526 121.223 -0.331 0.000 2.999 99 L HA 0.387 4.727 4.340 -0.000 0.000 0.263 99 L C 0.112 176.751 176.870 -0.385 0.000 1.320 99 L CA -0.389 54.317 54.840 -0.223 0.000 0.913 99 L CB -0.731 41.150 42.059 -0.297 0.000 1.296 99 L HN 0.565 nan 8.230 nan 0.000 0.546 100 Y N 0.096 120.385 120.300 -0.020 0.000 2.365 100 Y HA -0.322 4.228 4.550 -0.000 0.000 0.287 100 Y C 2.272 178.148 175.900 -0.039 0.000 1.162 100 Y CA 1.792 59.877 58.100 -0.025 0.000 1.260 100 Y CB -0.862 37.623 38.460 0.041 0.000 0.976 100 Y HN 0.547 nan 8.280 nan 0.000 0.548 101 F N 0.655 120.699 119.950 0.157 0.000 2.250 101 F HA -0.218 4.309 4.527 -0.000 0.000 0.301 101 F C 2.034 177.880 175.800 0.076 0.000 1.077 101 F CA 0.973 59.037 58.000 0.107 0.000 1.348 101 F CB -1.300 37.745 39.000 0.075 0.000 1.040 101 F HN 0.148 nan 8.300 nan 0.000 0.509 102 I N 0.453 120.696 120.570 -0.545 0.000 2.286 102 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 102 I C 2.376 178.448 176.117 -0.075 0.000 1.115 102 I CA 1.107 62.216 61.300 -0.318 0.000 1.392 102 I CB -0.599 37.142 38.000 -0.430 0.000 1.065 102 I HN 0.102 nan 8.210 nan 0.000 0.418 103 R N 1.795 122.273 120.500 -0.036 0.000 2.132 103 R HA -0.190 4.150 4.340 -0.000 0.000 0.233 103 R C 2.150 178.472 176.300 0.038 0.000 1.125 103 R CA 2.195 58.306 56.100 0.018 0.000 0.914 103 R CB -1.225 29.105 30.300 0.050 0.000 0.845 103 R HN 0.455 nan 8.270 nan 0.000 0.431 104 N N 0.393 119.132 118.700 0.066 0.000 2.258 104 N HA -0.104 4.636 4.740 -0.000 0.000 0.187 104 N C 0.186 175.735 175.510 0.066 0.000 1.012 104 N CA 1.093 54.184 53.050 0.068 0.000 0.870 104 N CB 0.147 38.687 38.487 0.089 0.000 0.977 104 N HN 0.224 nan 8.380 nan 0.000 0.434 105 L N 0.538 121.807 121.223 0.077 0.000 2.487 105 L HA 0.145 4.485 4.340 -0.000 0.000 0.261 105 L C -0.575 176.338 176.870 0.070 0.000 1.223 105 L CA -0.349 54.536 54.840 0.075 0.000 0.883 105 L CB 1.235 43.351 42.059 0.095 0.000 1.065 105 L HN -0.083 nan 8.230 nan 0.000 0.488 106 S N 0.086 115.810 115.700 0.040 0.000 2.713 106 S HA 0.888 5.358 4.470 -0.000 0.000 0.283 106 S C -0.383 174.232 174.600 0.025 0.000 1.161 106 S CA 0.021 58.235 58.200 0.024 0.000 0.999 106 S CB 2.554 65.757 63.200 0.005 0.000 1.039 106 S HN 0.728 nan 8.310 nan 0.000 0.548 107 D N 0.673 121.084 120.400 0.018 0.000 5.502 107 D HA -0.155 4.485 4.640 -0.000 0.000 0.371 107 D C 0.929 177.237 176.300 0.013 0.000 1.868 107 D CA -0.210 53.798 54.000 0.013 0.000 1.093 107 D CB -0.750 40.060 40.800 0.018 0.000 1.454 107 D HN 0.646 nan 8.370 nan 0.000 0.688 108 R N 1.409 121.918 120.500 0.015 0.000 2.153 108 R HA 0.119 4.459 4.340 -0.000 0.000 0.218 108 R C 1.797 178.113 176.300 0.027 0.000 1.072 108 R CA 1.616 57.726 56.100 0.016 0.000 0.990 108 R CB -0.272 30.036 30.300 0.013 0.000 0.889 108 R HN 0.345 nan 8.270 nan 0.000 0.452 109 E N 1.303 121.525 120.200 0.037 0.000 2.058 109 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 109 E C 2.004 178.648 176.600 0.072 0.000 0.997 109 E CA 1.861 58.294 56.400 0.055 0.000 0.801 109 E CB -0.177 29.563 29.700 0.067 0.000 0.746 109 E HN 0.391 nan 8.360 nan 0.000 0.450 110 I N 0.866 121.473 120.570 0.062 0.000 2.087 110 I HA -0.368 3.802 4.170 -0.000 0.000 0.240 110 I C 2.485 178.632 176.117 0.051 0.000 1.054 110 I CA 1.507 62.840 61.300 0.056 0.000 1.311 110 I CB -0.532 37.475 38.000 0.012 0.000 1.024 110 I HN 0.111 nan 8.210 nan 0.000 0.402 111 R N 0.818 121.337 120.500 0.032 0.000 2.154 111 R HA -0.229 4.111 4.340 -0.000 0.000 0.248 111 R C 2.185 178.506 176.300 0.035 0.000 1.155 111 R CA 1.930 58.046 56.100 0.026 0.000 0.979 111 R CB -0.497 29.812 30.300 0.016 0.000 0.869 111 R HN 0.526 nan 8.270 nan 0.000 0.452 112 R N 0.418 120.944 120.500 0.043 0.000 2.317 112 R HA 0.101 4.441 4.340 -0.000 0.000 0.208 112 R C 1.190 177.523 176.300 0.055 0.000 0.914 112 R CA 0.753 56.878 56.100 0.041 0.000 1.060 112 R CB 0.180 30.500 30.300 0.034 0.000 1.015 112 R HN 0.063 nan 8.270 nan 0.000 0.498 113 K N 0.228 120.678 120.400 0.084 0.000 2.329 113 K HA 0.279 4.599 4.320 -0.000 0.000 0.198 113 K C 0.009 176.680 176.600 0.118 0.000 1.085 113 K CA 0.102 56.458 56.287 0.115 0.000 0.961 113 K CB 0.562 33.189 32.500 0.211 0.000 0.971 113 K HN 0.054 nan 8.250 nan 0.000 0.502 114 L N 2.969 124.253 121.223 0.103 0.000 2.397 114 L HA 0.235 4.575 4.340 -0.000 0.000 0.263 114 L C 0.832 177.731 176.870 0.049 0.000 1.136 114 L CA -0.505 54.381 54.840 0.076 0.000 1.019 114 L CB 0.086 42.178 42.059 0.054 0.000 1.352 114 L HN 0.116 nan 8.230 nan 0.000 0.420 115 R N 2.113 122.640 120.500 0.045 0.000 2.244 115 R HA 0.554 4.894 4.340 -0.000 0.000 0.111 115 R C -0.101 176.215 176.300 0.026 0.000 0.601 115 R CA 0.008 56.127 56.100 0.031 0.000 1.800 115 R CB 0.302 30.619 30.300 0.027 0.000 0.620 115 R HN 0.490 nan 8.270 nan 0.000 0.671 116 A N 0.769 123.602 122.820 0.021 0.000 2.359 116 A HA 0.236 4.556 4.320 -0.000 0.000 0.303 116 A C -1.176 176.419 177.584 0.018 0.000 1.066 116 A CA -0.548 51.500 52.037 0.018 0.000 0.730 116 A CB 1.094 20.102 19.000 0.013 0.000 1.211 116 A HN 0.486 nan 8.150 nan 0.000 0.439 117 D N 2.457 122.869 120.400 0.020 0.000 2.619 117 D HA 0.146 4.786 4.640 -0.000 0.000 0.224 117 D C 1.392 177.701 176.300 0.015 0.000 1.133 117 D CA -0.100 53.912 54.000 0.019 0.000 1.017 117 D CB 0.017 40.831 40.800 0.023 0.000 1.077 117 D HN 0.593 nan 8.370 nan 0.000 0.503 118 R N 1.325 121.832 120.500 0.012 0.000 2.134 118 R HA -0.231 4.109 4.340 -0.000 0.000 0.248 118 R C 2.032 178.338 176.300 0.009 0.000 1.143 118 R CA 1.427 57.532 56.100 0.010 0.000 0.957 118 R CB -0.045 30.260 30.300 0.008 0.000 0.867 118 R HN 0.308 nan 8.270 nan 0.000 0.441 119 K N 0.895 121.301 120.400 0.010 0.000 2.052 119 K HA -0.238 4.082 4.320 -0.000 0.000 0.215 119 K C 2.038 178.644 176.600 0.009 0.000 1.053 119 K CA 1.969 58.261 56.287 0.009 0.000 0.934 119 K CB -0.027 32.479 32.500 0.009 0.000 0.717 119 K HN 0.196 nan 8.250 nan 0.000 0.450 120 R N -0.083 120.424 120.500 0.012 0.000 2.161 120 R HA 0.069 4.409 4.340 -0.000 0.000 0.213 120 R C 2.377 178.685 176.300 0.013 0.000 1.055 120 R CA 0.481 56.589 56.100 0.013 0.000 0.996 120 R CB -0.055 30.256 30.300 0.018 0.000 0.901 120 R HN 0.265 nan 8.270 nan 0.000 0.456 121 I N 1.738 122.316 120.570 0.012 0.000 2.179 121 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 121 I C 1.469 177.590 176.117 0.007 0.000 1.088 121 I CA 1.651 62.956 61.300 0.009 0.000 1.357 121 I CB -0.695 37.310 38.000 0.008 0.000 1.051 121 I HN 0.128 nan 8.210 nan 0.000 0.409 122 D N 0.862 121.265 120.400 0.007 0.000 2.116 122 D HA -0.234 4.406 4.640 -0.000 0.000 0.193 122 D C 2.151 178.454 176.300 0.005 0.000 0.998 122 D CA 1.365 55.367 54.000 0.005 0.000 0.836 122 D CB -0.346 40.456 40.800 0.005 0.000 0.951 122 D HN 0.584 nan 8.370 nan 0.000 0.449 123 Q N 0.215 120.018 119.800 0.005 0.000 2.515 123 Q HA -0.052 4.288 4.340 -0.000 0.000 0.212 123 Q C 0.658 176.661 176.000 0.005 0.000 0.970 123 Q CA 0.697 56.502 55.803 0.005 0.000 0.941 123 Q CB 0.125 28.866 28.738 0.005 0.000 0.998 123 Q HN 0.140 nan 8.270 nan 0.000 0.518 124 D N 1.445 121.849 120.400 0.006 0.000 2.107 124 D HA -0.062 4.578 4.640 -0.000 0.000 0.204 124 D C 1.820 178.122 176.300 0.003 0.000 0.978 124 D CA 0.852 54.856 54.000 0.006 0.000 0.852 124 D CB 0.017 40.821 40.800 0.007 0.000 1.008 124 D HN 0.104 nan 8.370 nan 0.000 0.458 125 R N 1.016 121.517 120.500 0.003 0.000 2.193 125 R HA 0.076 4.416 4.340 -0.000 0.000 0.229 125 R C 1.908 178.209 176.300 0.001 0.000 1.110 125 R CA 0.696 56.796 56.100 0.001 0.000 0.988 125 R CB -1.110 29.190 30.300 0.001 0.000 0.871 125 R HN 0.149 nan 8.270 nan 0.000 0.458 126 A N 1.327 124.148 122.820 0.002 0.000 2.015 126 A HA 0.078 4.398 4.320 -0.000 0.000 0.219 126 A C 1.507 179.092 177.584 0.001 0.000 1.163 126 A CA 1.159 53.197 52.037 0.002 0.000 0.646 126 A CB -0.218 18.783 19.000 0.002 0.000 0.806 126 A HN 0.246 nan 8.150 nan 0.000 0.448 127 A N 1.002 123.822 122.820 0.002 0.000 3.077 127 A HA 0.423 4.743 4.320 -0.000 0.000 0.255 127 A C 0.515 178.099 177.584 0.000 0.000 1.728 127 A CA 0.224 52.262 52.037 0.001 0.000 1.383 127 A CB -0.720 18.281 19.000 0.002 0.000 1.097 127 A HN 0.489 nan 8.150 nan 0.000 0.634 128 E N -0.269 119.931 120.200 0.000 0.000 2.463 128 E HA 0.066 4.416 4.350 -0.000 0.000 0.193 128 E C 0.857 177.457 176.600 -0.000 0.000 1.041 128 E CA -0.355 56.045 56.400 -0.000 0.000 0.879 128 E CB -0.190 29.509 29.700 -0.000 0.000 0.997 128 E HN 0.304 nan 8.360 nan 0.000 0.478 129 R N 2.241 122.741 120.500 -0.000 0.000 3.770 129 R HA 0.062 4.402 4.340 -0.000 0.000 0.170 129 R C -0.136 176.164 176.300 -0.000 0.000 1.795 129 R CA 0.208 56.308 56.100 -0.000 0.000 1.228 129 R CB -1.408 28.892 30.300 -0.000 0.000 1.290 129 R HN 0.227 nan 8.270 nan 0.000 0.709 130 A N 1.989 124.809 122.820 -0.001 0.000 2.827 130 A HA 0.561 4.881 4.320 -0.000 0.000 0.300 130 A C 0.387 177.970 177.584 -0.001 0.000 1.237 130 A CA -0.034 52.003 52.037 -0.001 0.000 0.964 130 A CB -0.019 18.981 19.000 -0.001 0.000 1.143 130 A HN 0.610 nan 8.150 nan 0.000 0.554 131 A N 0.749 123.569 122.820 -0.001 0.000 2.498 131 A HA 0.509 4.829 4.320 -0.000 0.000 0.239 131 A C 0.463 178.046 177.584 -0.001 0.000 1.068 131 A CA 0.319 52.356 52.037 -0.001 0.000 0.766 131 A CB 0.190 19.190 19.000 -0.000 0.000 1.003 131 A HN 0.597 nan 8.150 nan 0.000 0.497 132 K N 0.000 120.400 120.400 -0.001 0.000 2.780 132 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 132 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 132 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543