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 3ohj_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 0.002 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 1.055 119.756 118.700 0.002 0.000 2.398 2 N HA 0.180 4.920 4.740 0.000 0.000 0.188 2 N C -0.459 175.052 175.510 0.002 0.000 1.122 2 N CA 0.495 53.546 53.050 0.002 0.000 0.866 2 N CB 0.487 38.975 38.487 0.001 0.000 0.970 2 N HN 0.323 nan 8.380 nan 0.000 0.462 3 R N -0.125 120.376 120.500 0.003 0.000 2.576 3 R HA 0.248 4.588 4.340 0.000 0.000 0.283 3 R C 0.902 177.204 176.300 0.004 0.000 1.493 3 R CA -0.404 55.698 56.100 0.004 0.000 1.170 3 R CB 0.394 30.696 30.300 0.004 0.000 1.189 3 R HN -0.081 nan 8.270 nan 0.000 0.542 4 G N 1.983 110.786 108.800 0.005 0.000 2.556 4 G HA2 -0.401 3.559 3.960 0.000 0.000 0.220 4 G HA3 -0.401 3.559 3.960 0.000 0.000 0.220 4 G C 1.299 176.203 174.900 0.007 0.000 1.156 4 G CA 1.457 46.560 45.100 0.005 0.000 0.766 4 G HN 0.591 nan 8.290 nan 0.000 0.583 5 A N 0.797 123.622 122.820 0.008 0.000 1.841 5 A HA -0.053 4.267 4.320 0.000 0.000 0.216 5 A C 2.464 180.053 177.584 0.008 0.000 1.199 5 A CA 1.872 53.915 52.037 0.010 0.000 0.621 5 A CB -0.842 18.165 19.000 0.011 0.000 0.835 5 A HN 0.707 nan 8.150 nan 0.000 0.445 6 L N -0.492 120.734 121.223 0.006 0.000 2.064 6 L HA -0.257 4.083 4.340 0.000 0.000 0.216 6 L C 2.311 179.181 176.870 0.000 0.000 1.077 6 L CA 1.981 56.822 54.840 0.003 0.000 0.766 6 L CB -0.269 41.791 42.059 0.001 0.000 0.890 6 L HN 0.445 nan 8.230 nan 0.000 0.435 7 I N -0.092 120.479 120.570 0.002 0.000 2.090 7 I HA -0.343 3.827 4.170 0.000 0.000 0.236 7 I C 2.598 178.715 176.117 0.001 0.000 1.064 7 I CA 1.797 63.098 61.300 0.001 0.000 1.324 7 I CB -0.976 37.026 38.000 0.002 0.000 1.044 7 I HN 0.402 nan 8.210 nan 0.000 0.399 8 K N 0.844 121.247 120.400 0.005 0.000 2.052 8 K HA -0.243 4.077 4.320 0.000 0.000 0.215 8 K C 2.217 178.816 176.600 -0.001 0.000 1.053 8 K CA 1.766 58.057 56.287 0.007 0.000 0.934 8 K CB -0.321 32.188 32.500 0.016 0.000 0.717 8 K HN 0.222 nan 8.250 nan 0.000 0.450 9 L N 0.206 121.429 121.223 -0.000 0.000 2.043 9 L HA -0.265 4.075 4.340 0.000 0.000 0.212 9 L C 2.419 179.271 176.870 -0.030 0.000 1.075 9 L CA 1.146 55.980 54.840 -0.011 0.000 0.752 9 L CB -0.524 41.534 42.059 -0.001 0.000 0.891 9 L HN 0.102 nan 8.230 nan 0.000 0.432 10 V N -0.142 119.760 119.914 -0.020 0.000 2.231 10 V HA -0.343 3.777 4.120 0.000 0.000 0.248 10 V C 2.484 178.563 176.094 -0.025 0.000 1.054 10 V CA 2.147 64.433 62.300 -0.023 0.000 1.015 10 V CB -0.429 31.386 31.823 -0.014 0.000 0.638 10 V HN 0.436 nan 8.190 nan 0.000 0.444 11 E N 0.617 120.812 120.200 -0.008 0.000 2.108 11 E HA -0.157 4.193 4.350 0.000 0.000 0.203 11 E C 1.262 177.883 176.600 0.034 0.000 1.022 11 E CA 1.228 57.644 56.400 0.026 0.000 0.823 11 E CB -0.465 29.245 29.700 0.017 0.000 0.744 11 E HN 0.577 nan 8.360 nan 0.000 0.456 12 S N 0.901 116.542 115.700 -0.099 0.000 2.498 12 S HA 0.246 4.716 4.470 0.000 0.000 0.281 12 S C 0.573 175.063 174.600 -0.183 0.000 1.265 12 S CA -0.050 57.967 58.200 -0.305 0.000 1.071 12 S CB 0.630 63.543 63.200 -0.478 0.000 0.894 12 S HN 0.133 nan 8.310 nan 0.000 0.491 13 R N 1.756 122.170 120.500 -0.144 0.000 2.583 13 R HA -0.014 4.326 4.340 0.000 0.000 0.072 13 R C -1.321 174.827 176.300 -0.254 0.000 0.509 13 R CA -0.095 55.910 56.100 -0.157 0.000 0.746 13 R CB -1.002 29.207 30.300 -0.151 0.000 0.903 13 R HN 0.693 nan 8.270 nan 0.000 0.591 14 Y N -0.468 119.670 120.300 -0.271 0.000 2.555 14 Y HA 0.232 4.782 4.550 0.000 0.000 0.259 14 Y C 1.016 176.906 175.900 -0.016 0.000 1.179 14 Y CA -0.516 57.506 58.100 -0.130 0.000 1.230 14 Y CB 0.972 39.349 38.460 -0.139 0.000 1.146 14 Y HN -0.092 nan 8.280 nan 0.000 0.526 15 V N 1.734 121.676 119.914 0.046 0.000 2.508 15 V HA 0.434 4.554 4.120 0.000 0.000 0.281 15 V C -0.159 176.111 176.094 0.294 0.000 1.041 15 V CA -0.456 61.976 62.300 0.221 0.000 1.016 15 V CB 0.886 32.762 31.823 0.088 0.000 0.984 15 V HN 0.110 nan 8.190 nan 0.000 0.478 16 R N 4.685 125.454 120.500 0.449 0.000 2.272 16 R HA 0.359 4.699 4.340 0.000 0.000 0.323 16 R C 0.045 176.375 176.300 0.049 0.000 1.002 16 R CA -0.101 56.094 56.100 0.160 0.000 0.900 16 R CB 0.889 31.242 30.300 0.089 0.000 1.151 16 R HN 1.004 nan 8.270 nan 0.000 0.507 17 T N 1.090 115.680 114.554 0.059 0.000 2.907 17 T HA 0.213 4.563 4.350 0.000 0.000 0.298 17 T C 0.655 175.359 174.700 0.006 0.000 1.017 17 T CA 0.489 62.604 62.100 0.025 0.000 1.118 17 T CB 0.468 69.353 68.868 0.028 0.000 0.948 17 T HN 0.787 nan 8.240 nan 0.000 0.531 18 D N 2.010 122.407 120.400 -0.005 0.000 4.431 18 D HA -0.127 4.513 4.640 0.000 0.000 0.097 18 D C -0.652 175.640 176.300 -0.014 0.000 0.397 18 D CA -0.267 53.730 54.000 -0.007 0.000 0.575 18 D CB -1.470 39.328 40.800 -0.002 0.000 1.639 18 D HN 0.523 nan 8.370 nan 0.000 0.033 19 L N 1.440 122.650 121.223 -0.022 0.000 2.344 19 L HA 0.659 4.999 4.340 0.000 0.000 0.272 19 L C -2.013 174.863 176.870 0.011 0.000 1.035 19 L CA -1.782 53.050 54.840 -0.014 0.000 0.807 19 L CB 0.922 42.964 42.059 -0.029 0.000 1.237 19 L HN -0.183 nan 8.230 nan 0.000 0.442 20 P HA 0.197 nan 4.420 nan 0.000 0.279 20 P C -0.878 176.501 177.300 0.131 0.000 1.239 20 P CA -0.531 62.606 63.100 0.062 0.000 0.789 20 P CB 0.654 32.384 31.700 0.050 0.000 0.933 21 E N 1.648 121.881 120.200 0.055 0.000 2.373 21 E HA 0.381 4.731 4.350 0.000 0.000 0.267 21 E C -0.683 175.968 176.600 0.086 0.000 1.032 21 E CA -0.103 56.286 56.400 -0.018 0.000 0.889 21 E CB 0.235 29.897 29.700 -0.064 0.000 0.984 21 E HN 0.423 nan 8.360 nan 0.000 0.425 22 F N 0.725 120.622 119.950 -0.088 0.000 2.686 22 F HA 0.605 5.132 4.527 0.000 0.000 0.311 22 F C -1.142 174.621 175.800 -0.061 0.000 1.128 22 F CA -1.232 56.722 58.000 -0.077 0.000 0.946 22 F CB 1.047 39.983 39.000 -0.106 0.000 1.336 22 F HN 0.338 nan 8.300 nan 0.000 0.457 23 R N -0.135 120.443 120.500 0.130 0.000 2.764 23 R HA 0.508 4.848 4.340 0.000 0.000 0.270 23 R C -3.058 173.334 176.300 0.152 0.000 1.014 23 R CA -1.995 54.142 56.100 0.062 0.000 0.904 23 R CB 0.907 31.198 30.300 -0.015 0.000 1.236 23 R HN 0.336 nan 8.270 nan 0.000 0.466 24 P HA -0.174 nan 4.420 nan 0.000 0.083 24 P C 0.176 177.525 177.300 0.082 0.000 0.866 24 P CA 1.691 64.852 63.100 0.101 0.000 0.952 24 P CB -0.610 31.120 31.700 0.050 0.000 1.712 25 G N -0.948 107.914 108.800 0.105 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 0.198 175.127 174.900 0.048 0.000 1.140 25 G CA 0.299 45.441 45.100 0.071 0.000 0.842 25 G HN 0.315 nan 8.290 nan 0.000 0.631 26 D N -0.384 120.041 120.400 0.041 0.000 3.607 26 D HA -0.027 4.613 4.640 0.000 0.000 0.141 26 D C -0.110 176.163 176.300 -0.044 0.000 1.013 26 D CA -0.013 53.991 54.000 0.006 0.000 1.860 26 D CB -0.729 40.073 40.800 0.003 0.000 0.711 26 D HN 0.224 nan 8.370 nan 0.000 0.879 27 T N -0.866 113.616 114.554 -0.121 0.000 2.732 27 T HA 0.640 4.990 4.350 0.000 0.000 0.287 27 T C -0.069 174.561 174.700 -0.116 0.000 0.993 27 T CA -0.006 61.952 62.100 -0.236 0.000 0.966 27 T CB 1.138 69.622 68.868 -0.641 0.000 1.047 27 T HN -0.009 nan 8.240 nan 0.000 0.527 28 V N 3.095 122.937 119.914 -0.120 0.000 3.063 28 V HA 0.474 4.594 4.120 0.000 0.000 0.249 28 V C -0.412 175.654 176.094 -0.047 0.000 0.908 28 V CA -0.726 61.553 62.300 -0.035 0.000 0.966 28 V CB 1.191 32.992 31.823 -0.038 0.000 1.015 28 V HN 0.870 nan 8.190 nan 0.000 0.512 29 R N 0.963 121.438 120.500 -0.041 0.000 2.870 29 R HA 0.776 5.116 4.340 0.000 0.000 0.262 29 R C 0.426 176.680 176.300 -0.077 0.000 1.112 29 R CA 0.173 56.235 56.100 -0.064 0.000 0.976 29 R CB 1.504 31.745 30.300 -0.097 0.000 1.261 29 R HN 0.372 nan 8.270 nan 0.000 0.453 30 V N -0.760 119.121 119.914 -0.055 0.000 4.245 30 V HA 0.526 4.646 4.120 0.000 0.000 0.242 30 V C 0.509 176.617 176.094 0.024 0.000 0.851 30 V CA 1.132 63.430 62.300 -0.004 0.000 0.871 30 V CB -0.506 31.329 31.823 0.020 0.000 1.057 30 V HN 1.018 nan 8.190 nan 0.000 0.341 31 S N -2.362 113.403 115.700 0.108 0.000 2.979 31 S HA 0.536 5.006 4.470 0.000 0.000 0.302 31 S C -0.165 174.699 174.600 0.440 0.000 1.250 31 S CA -0.046 58.234 58.200 0.133 0.000 1.148 31 S CB 0.459 63.517 63.200 -0.238 0.000 1.409 31 S HN 1.174 nan 8.310 nan 0.000 0.517 32 Y N -1.365 118.960 120.300 0.043 0.000 3.267 32 Y HA 0.664 5.214 4.550 0.000 0.000 0.156 32 Y C -0.657 175.267 175.900 0.041 0.000 0.922 32 Y CA -0.651 57.475 58.100 0.043 0.000 1.867 32 Y CB -0.314 38.177 38.460 0.052 0.000 1.383 32 Y HN 0.635 nan 8.280 nan 0.000 0.284 33 K N 1.936 122.341 120.400 0.008 0.000 6.451 33 K HA -0.030 4.290 4.320 0.000 0.000 0.695 33 K C -1.280 175.341 176.600 0.035 0.000 1.739 33 K CA 0.243 56.509 56.287 -0.035 0.000 1.661 33 K CB -1.226 31.238 32.500 -0.061 0.000 1.886 33 K HN 0.323 nan 8.250 nan 0.000 0.334 34 V N 3.653 123.594 119.914 0.045 0.000 2.834 34 V HA 0.856 4.976 4.120 0.000 0.000 0.313 34 V C 0.685 176.792 176.094 0.022 0.000 1.060 34 V CA 0.393 62.719 62.300 0.043 0.000 0.989 34 V CB 1.865 33.722 31.823 0.056 0.000 1.041 34 V HN 0.898 nan 8.190 nan 0.000 0.459 35 K N 0.819 121.230 120.400 0.019 0.000 6.212 35 K HA 0.053 4.373 4.320 0.000 0.000 0.823 35 K C 0.151 176.757 176.600 0.011 0.000 0.885 35 K CA -0.172 56.122 56.287 0.011 0.000 1.088 35 K CB -0.281 32.222 32.500 0.004 0.000 2.102 35 K HN 0.435 nan 8.250 nan 0.000 1.064 36 E N -0.329 119.875 120.200 0.007 0.000 3.426 36 E HA -0.302 4.048 4.350 0.000 0.000 0.291 36 E C 0.872 177.477 176.600 0.009 0.000 0.898 36 E CA 2.076 58.480 56.400 0.007 0.000 0.970 36 E CB -1.638 28.066 29.700 0.007 0.000 1.489 36 E HN 1.290 nan 8.360 nan 0.000 0.461 37 G N 0.092 108.898 108.800 0.010 0.000 2.196 37 G HA2 -0.398 3.562 3.960 0.000 0.000 0.268 37 G HA3 -0.398 3.562 3.960 0.000 0.000 0.268 37 G C -0.074 174.835 174.900 0.015 0.000 0.975 37 G CA 0.770 45.877 45.100 0.012 0.000 0.648 37 G HN 0.698 nan 8.290 nan 0.000 0.538 38 N N -1.280 117.430 118.700 0.017 0.000 2.269 38 N HA 0.516 5.256 4.740 0.000 0.000 0.304 38 N C 0.704 176.230 175.510 0.027 0.000 1.072 38 N CA -1.047 52.015 53.050 0.021 0.000 0.802 38 N CB 1.080 39.578 38.487 0.018 0.000 1.348 38 N HN 0.160 nan 8.380 nan 0.000 0.484 39 R N -0.170 120.350 120.500 0.034 0.000 2.310 39 R HA 0.058 4.398 4.340 0.000 0.000 0.202 39 R C 0.723 177.054 176.300 0.052 0.000 0.933 39 R CA 0.282 56.410 56.100 0.047 0.000 1.054 39 R CB -0.141 30.190 30.300 0.053 0.000 0.985 39 R HN 0.727 nan 8.270 nan 0.000 0.489 40 T N -1.358 113.219 114.554 0.040 0.000 2.865 40 T HA 0.283 4.633 4.350 0.000 0.000 0.302 40 T C 0.258 174.976 174.700 0.030 0.000 1.078 40 T CA -0.792 61.331 62.100 0.039 0.000 0.942 40 T CB 0.785 69.671 68.868 0.031 0.000 1.387 40 T HN 0.050 nan 8.240 nan 0.000 0.557 41 R N 0.282 120.797 120.500 0.024 0.000 1.172 41 R HA -0.129 4.211 4.340 0.000 0.000 0.424 41 R C -1.134 175.175 176.300 0.015 0.000 1.297 41 R CA 0.181 56.289 56.100 0.014 0.000 0.794 41 R CB -1.680 28.623 30.300 0.005 0.000 2.751 41 R HN 0.997 nan 8.270 nan 0.000 0.511 42 I N 1.738 122.318 120.570 0.016 0.000 2.361 42 I HA 0.348 4.518 4.170 0.000 0.000 0.282 42 I C 0.718 176.835 176.117 -0.000 0.000 1.075 42 I CA -0.514 60.795 61.300 0.016 0.000 1.205 42 I CB 1.306 39.325 38.000 0.032 0.000 1.406 42 I HN 0.447 nan 8.210 nan 0.000 0.481 43 Q N 5.108 124.894 119.800 -0.023 0.000 2.314 43 Q HA 0.230 4.570 4.340 0.000 0.000 0.258 43 Q C -1.011 174.995 176.000 0.010 0.000 0.954 43 Q CA -0.309 55.488 55.803 -0.011 0.000 0.890 43 Q CB 1.167 29.891 28.738 -0.023 0.000 1.210 43 Q HN 0.629 nan 8.270 nan 0.000 0.410 44 D N 2.868 123.287 120.400 0.030 0.000 2.294 44 D HA 0.326 4.966 4.640 0.000 0.000 0.250 44 D C -1.317 175.059 176.300 0.126 0.000 1.058 44 D CA -0.082 53.950 54.000 0.052 0.000 0.950 44 D CB 0.956 41.765 40.800 0.015 0.000 1.158 44 D HN 0.500 nan 8.370 nan 0.000 0.453 45 F N 1.022 120.969 119.950 -0.004 0.000 2.579 45 F HA 0.172 4.699 4.527 0.000 0.000 0.325 45 F C -0.581 175.238 175.800 0.032 0.000 1.162 45 F CA -0.698 57.330 58.000 0.046 0.000 0.946 45 F CB 1.610 40.699 39.000 0.148 0.000 1.211 45 F HN 0.164 nan 8.300 nan 0.000 0.447 46 E N 4.935 125.001 120.200 -0.223 0.000 2.207 46 E HA 0.648 4.998 4.350 0.000 0.000 0.250 46 E C -0.786 175.743 176.600 -0.120 0.000 0.890 46 E CA -0.509 55.832 56.400 -0.099 0.000 0.749 46 E CB 1.058 30.689 29.700 -0.114 0.000 1.193 46 E HN 0.814 nan 8.360 nan 0.000 0.423 47 G N 2.938 111.766 108.800 0.047 0.000 2.766 47 G HA2 0.470 4.430 3.960 0.000 0.000 0.288 47 G HA3 0.470 4.430 3.960 0.000 0.000 0.288 47 G C -1.021 173.926 174.900 0.078 0.000 1.408 47 G CA -0.949 44.194 45.100 0.071 0.000 0.852 47 G HN 0.420 nan 8.290 nan 0.000 0.487 48 I N 0.399 121.007 120.570 0.063 0.000 2.588 48 I HA 0.197 4.367 4.170 0.000 0.000 0.283 48 I C 0.824 177.004 176.117 0.105 0.000 1.119 48 I CA -0.143 61.189 61.300 0.054 0.000 1.419 48 I CB 1.729 39.738 38.000 0.014 0.000 1.394 48 I HN 0.155 nan 8.210 nan 0.000 0.562 49 V N 8.034 128.021 119.914 0.121 0.000 2.397 49 V HA 0.105 4.225 4.120 0.000 0.000 0.262 49 V C 0.896 177.064 176.094 0.124 0.000 1.047 49 V CA 0.217 62.637 62.300 0.201 0.000 1.003 49 V CB 0.123 32.129 31.823 0.304 0.000 1.037 49 V HN 0.663 nan 8.190 nan 0.000 0.480 50 I N 6.178 126.796 120.570 0.081 0.000 3.059 50 I HA 0.295 4.465 4.170 0.000 0.000 0.270 50 I C 1.100 177.164 176.117 -0.087 0.000 1.238 50 I CA 0.781 62.058 61.300 -0.039 0.000 1.478 50 I CB -0.347 37.623 38.000 -0.050 0.000 1.097 50 I HN 0.740 nan 8.210 nan 0.000 0.455 51 R N 0.233 120.751 120.500 0.030 0.000 2.725 51 R HA 0.354 4.694 4.340 0.000 0.000 0.254 51 R C -2.179 174.208 176.300 0.146 0.000 1.076 51 R CA -0.482 55.626 56.100 0.015 0.000 0.940 51 R CB 0.815 31.071 30.300 -0.073 0.000 1.260 51 R HN -0.020 nan 8.270 nan 0.000 0.466 52 I N 4.823 125.460 120.570 0.110 0.000 2.497 52 I HA 0.375 4.545 4.170 0.000 0.000 0.284 52 I C -0.309 175.852 176.117 0.074 0.000 1.060 52 I CA -0.789 60.593 61.300 0.137 0.000 1.071 52 I CB 1.840 39.872 38.000 0.053 0.000 1.216 52 I HN 0.508 nan 8.210 nan 0.000 0.442 53 R N 5.901 126.451 120.500 0.083 0.000 2.295 53 R HA 0.716 5.056 4.340 0.000 0.000 0.324 53 R C -0.926 175.401 176.300 0.046 0.000 0.968 53 R CA -0.803 55.330 56.100 0.055 0.000 0.837 53 R CB 1.403 31.735 30.300 0.053 0.000 1.133 53 R HN 0.507 nan 8.270 nan 0.000 0.450 54 R N 1.963 122.481 120.500 0.031 0.000 2.486 54 R HA 0.273 4.613 4.340 0.000 0.000 0.286 54 R C -0.297 176.017 176.300 0.023 0.000 0.999 54 R CA -0.922 55.194 56.100 0.026 0.000 0.993 54 R CB 0.951 31.260 30.300 0.015 0.000 1.084 54 R HN 0.725 nan 8.270 nan 0.000 0.487 55 N N 0.281 118.996 118.700 0.025 0.000 2.704 55 N HA 0.080 4.820 4.740 0.000 0.000 0.226 55 N C 0.174 175.709 175.510 0.041 0.000 1.368 55 N CA 0.766 53.830 53.050 0.024 0.000 1.385 55 N CB 0.290 38.782 38.487 0.007 0.000 1.500 55 N HN 0.844 nan 8.380 nan 0.000 0.580 56 G N 1.143 109.979 108.800 0.060 0.000 3.274 56 G HA2 -0.334 3.626 3.960 0.000 0.000 0.313 56 G HA3 -0.334 3.626 3.960 0.000 0.000 0.313 56 G C 0.157 175.150 174.900 0.156 0.000 1.295 56 G CA 0.544 45.703 45.100 0.099 0.000 1.004 56 G HN 0.539 nan 8.290 nan 0.000 0.614 57 F N 3.065 122.996 119.950 -0.030 0.000 2.461 57 F HA 0.430 4.957 4.527 0.000 0.000 0.337 57 F C 1.877 177.618 175.800 -0.099 0.000 1.079 57 F CA 0.723 58.645 58.000 -0.129 0.000 1.032 57 F CB 0.792 39.696 39.000 -0.161 0.000 1.327 57 F HN 1.067 nan 8.300 nan 0.000 0.491 58 N N -0.518 117.406 118.700 -1.293 0.000 2.886 58 N HA -0.353 4.387 4.740 0.000 0.000 0.229 58 N C 0.357 175.712 175.510 -0.259 0.000 0.847 58 N CA 1.023 53.617 53.050 -0.759 0.000 1.132 58 N CB -2.383 35.749 38.487 -0.593 0.000 1.018 58 N HN 0.843 nan 8.380 nan 0.000 0.624 59 T N 1.555 116.036 114.554 -0.122 0.000 2.500 59 T HA 0.062 4.412 4.350 0.000 0.000 0.241 59 T C 0.802 175.548 174.700 0.076 0.000 1.075 59 T CA 0.812 62.914 62.100 0.004 0.000 1.323 59 T CB -0.400 68.499 68.868 0.051 0.000 1.061 59 T HN 0.451 nan 8.240 nan 0.000 0.498 60 T N 3.342 117.933 114.554 0.061 0.000 2.849 60 T HA 0.635 4.985 4.350 0.000 0.000 0.284 60 T C -0.187 174.655 174.700 0.237 0.000 1.004 60 T CA -0.922 61.241 62.100 0.106 0.000 1.021 60 T CB 0.759 69.616 68.868 -0.019 0.000 1.013 60 T HN 0.844 nan 8.240 nan 0.000 0.527 61 F N -1.193 118.830 119.950 0.122 0.000 2.601 61 F HA 0.748 5.275 4.527 0.000 0.000 0.309 61 F C -0.573 175.317 175.800 0.149 0.000 1.089 61 F CA -0.998 57.100 58.000 0.164 0.000 0.940 61 F CB 1.848 41.032 39.000 0.306 0.000 1.273 61 F HN 0.849 nan 8.300 nan 0.000 0.450 62 T N 1.956 116.549 114.554 0.066 0.000 2.861 62 T HA 0.678 5.028 4.350 0.000 0.000 0.287 62 T C -1.608 173.150 174.700 0.097 0.000 1.003 62 T CA -0.562 61.472 62.100 -0.110 0.000 0.977 62 T CB 1.439 70.247 68.868 -0.100 0.000 0.996 62 T HN 1.586 nan 8.240 nan 0.000 0.448 63 V N 3.929 123.889 119.914 0.078 0.000 2.680 63 V HA 0.851 4.971 4.120 0.000 0.000 0.309 63 V C -0.615 175.637 176.094 0.262 0.000 1.052 63 V CA -1.100 61.349 62.300 0.248 0.000 0.908 63 V CB 1.806 33.893 31.823 0.439 0.000 1.001 63 V HN 1.208 nan 8.190 nan 0.000 0.431 64 R N 4.184 124.819 120.500 0.226 0.000 2.445 64 R HA 0.773 5.113 4.340 0.000 0.000 0.308 64 R C -1.066 175.326 176.300 0.154 0.000 0.961 64 R CA -0.656 55.553 56.100 0.183 0.000 0.862 64 R CB 1.586 31.933 30.300 0.079 0.000 1.144 64 R HN 0.827 nan 8.270 nan 0.000 0.447 65 K N 2.571 123.046 120.400 0.125 0.000 2.512 65 K HA 0.403 4.723 4.320 0.000 0.000 0.263 65 K C -1.753 174.840 176.600 -0.011 0.000 0.966 65 K CA -0.753 55.521 56.287 -0.023 0.000 0.851 65 K CB 2.268 34.617 32.500 -0.251 0.000 1.395 65 K HN 0.334 nan 8.250 nan 0.000 0.440 66 V N 1.998 121.889 119.914 -0.039 0.000 2.407 66 V HA 0.473 4.593 4.120 0.000 0.000 0.278 66 V C -0.424 175.649 176.094 -0.035 0.000 1.037 66 V CA -0.633 61.655 62.300 -0.020 0.000 0.900 66 V CB 1.219 33.026 31.823 -0.027 0.000 0.983 66 V HN 0.706 nan 8.190 nan 0.000 0.459 67 S N 5.381 121.102 115.700 0.034 0.000 2.667 67 S HA 0.656 5.126 4.470 0.000 0.000 0.304 67 S C -0.561 174.235 174.600 0.327 0.000 1.135 67 S CA -0.294 57.987 58.200 0.135 0.000 1.125 67 S CB -0.300 62.990 63.200 0.151 0.000 0.996 67 S HN 0.651 nan 8.310 nan 0.000 0.474 68 Y N 1.172 121.452 120.300 -0.033 0.000 2.930 68 Y HA -0.358 4.192 4.550 0.000 0.000 0.460 68 Y C 1.761 177.651 175.900 -0.016 0.000 1.220 68 Y CA 0.939 59.026 58.100 -0.022 0.000 2.375 68 Y CB -1.304 37.146 38.460 -0.017 0.000 1.258 68 Y HN 0.644 nan 8.280 nan 0.000 0.628 69 G N -0.038 108.859 108.800 0.162 0.000 2.601 69 G HA2 0.127 4.087 3.960 0.000 0.000 0.214 69 G HA3 0.127 4.087 3.960 0.000 0.000 0.214 69 G C -0.166 174.770 174.900 0.061 0.000 1.132 69 G CA 1.140 46.286 45.100 0.076 0.000 0.761 69 G HN 0.357 nan 8.290 nan 0.000 0.550 70 V N 0.006 119.968 119.914 0.081 0.000 2.540 70 V HA 0.653 4.773 4.120 0.000 0.000 0.302 70 V C 0.779 176.908 176.094 0.057 0.000 1.035 70 V CA -0.714 61.622 62.300 0.061 0.000 0.873 70 V CB 1.529 33.389 31.823 0.061 0.000 0.992 70 V HN 0.197 nan 8.190 nan 0.000 0.428 71 G N 3.212 112.039 108.800 0.044 0.000 2.467 71 G HA2 0.539 4.499 3.960 0.000 0.000 0.257 71 G HA3 0.539 4.499 3.960 0.000 0.000 0.257 71 G C -0.749 174.191 174.900 0.067 0.000 1.227 71 G CA -0.141 44.987 45.100 0.046 0.000 0.835 71 G HN 0.658 nan 8.290 nan 0.000 0.556 72 V N 1.207 121.179 119.914 0.097 0.000 2.925 72 V HA 0.557 4.677 4.120 0.000 0.000 0.311 72 V C -0.608 175.608 176.094 0.204 0.000 1.104 72 V CA -0.972 61.418 62.300 0.150 0.000 0.954 72 V CB 2.157 34.112 31.823 0.219 0.000 1.022 72 V HN 0.854 nan 8.190 nan 0.000 0.427 73 E N 2.724 122.998 120.200 0.122 0.000 2.256 73 E HA 0.625 4.975 4.350 0.000 0.000 0.268 73 E C -1.282 175.224 176.600 -0.157 0.000 0.877 73 E CA -0.982 55.444 56.400 0.044 0.000 0.757 73 E CB 2.975 32.681 29.700 0.010 0.000 1.183 73 E HN 0.407 nan 8.360 nan 0.000 0.418 74 R N 2.150 122.397 120.500 -0.423 0.000 2.740 74 R HA 0.594 4.934 4.340 0.000 0.000 0.282 74 R C -0.588 175.130 176.300 -0.969 0.000 0.969 74 R CA -0.769 54.839 56.100 -0.819 0.000 0.918 74 R CB 1.717 31.198 30.300 -1.365 0.000 1.175 74 R HN 0.557 nan 8.270 nan 0.000 0.464 75 I N 2.891 122.868 120.570 -0.988 0.000 2.406 75 I HA 0.419 4.589 4.170 0.000 0.000 0.290 75 I C -0.775 174.722 176.117 -1.034 0.000 0.999 75 I CA -0.648 60.144 61.300 -0.846 0.000 1.124 75 I CB 1.195 38.935 38.000 -0.434 0.000 1.289 75 I HN 0.319 nan 8.210 nan 0.000 0.441 76 F N 5.730 125.301 119.950 -0.631 0.000 2.507 76 F HA 0.412 4.939 4.527 0.000 0.000 0.325 76 F C -1.782 173.863 175.800 -0.259 0.000 1.116 76 F CA -2.012 55.698 58.000 -0.483 0.000 0.930 76 F CB 1.359 40.016 39.000 -0.571 0.000 1.146 76 F HN 0.238 nan 8.300 nan 0.000 0.447 77 P HA -0.156 nan 4.420 nan 0.000 0.222 77 P C 1.141 178.622 177.300 0.303 0.000 1.142 77 P CA 1.433 64.593 63.100 0.099 0.000 0.788 77 P CB 0.200 31.915 31.700 0.025 0.000 0.767 78 L N -4.553 116.953 121.223 0.472 0.000 4.884 78 L HA -0.254 4.086 4.340 0.000 0.000 0.430 78 L C -0.966 175.940 176.870 0.059 0.000 1.087 78 L CA 0.747 55.816 54.840 0.381 0.000 1.033 78 L CB -1.407 40.859 42.059 0.345 0.000 2.030 78 L HN 0.260 nan 8.230 nan 0.000 0.762 79 H N -2.226 116.919 119.070 0.125 0.000 2.954 79 H HA 0.664 5.220 4.556 0.000 0.000 0.361 79 H C 0.374 175.734 175.328 0.053 0.000 1.122 79 H CA 0.055 56.173 56.048 0.117 0.000 1.217 79 H CB 1.842 31.734 29.762 0.217 0.000 1.776 79 H HN 0.070 nan 8.280 nan 0.000 0.533 80 S N 1.625 117.407 115.700 0.137 0.000 1.289 80 S HA -0.129 4.341 4.470 0.000 0.000 0.253 80 S C -1.841 172.747 174.600 -0.021 0.000 0.595 80 S CA 0.516 58.761 58.200 0.076 0.000 1.069 80 S CB -1.817 61.445 63.200 0.103 0.000 0.855 80 S HN 0.618 nan 8.310 nan 0.000 0.490 81 P HA 0.526 nan 4.420 nan 0.000 0.218 81 P C -1.313 175.953 177.300 -0.058 0.000 1.826 81 P CA 0.073 63.059 63.100 -0.191 0.000 0.946 81 P CB -0.203 31.163 31.700 -0.556 0.000 1.728 82 L N 0.255 121.476 121.223 -0.002 0.000 2.319 82 L HA 0.393 4.733 4.340 0.000 0.000 0.281 82 L C 1.515 178.407 176.870 0.038 0.000 1.005 82 L CA -0.537 54.330 54.840 0.044 0.000 0.828 82 L CB 1.067 43.127 42.059 0.003 0.000 1.227 82 L HN -0.031 nan 8.230 nan 0.000 0.415 83 I N 0.994 121.594 120.570 0.049 0.000 2.265 83 I HA 0.009 4.179 4.170 0.000 0.000 0.225 83 I C 0.811 176.932 176.117 0.008 0.000 1.061 83 I CA 0.157 61.474 61.300 0.030 0.000 1.357 83 I CB -0.291 37.728 38.000 0.033 0.000 1.150 83 I HN 0.710 nan 8.210 nan 0.000 0.402 84 Q N 1.642 121.441 119.800 -0.001 0.000 2.180 84 Q HA 0.482 4.822 4.340 0.000 0.000 0.241 84 Q C -0.760 175.217 176.000 -0.038 0.000 0.970 84 Q CA -0.915 54.878 55.803 -0.017 0.000 0.919 84 Q CB 1.711 30.439 28.738 -0.017 0.000 1.222 84 Q HN 0.402 nan 8.270 nan 0.000 0.482 85 K N 1.232 121.598 120.400 -0.056 0.000 2.507 85 K HA 0.573 4.893 4.320 0.000 0.000 0.251 85 K C -1.983 174.556 176.600 -0.103 0.000 0.943 85 K CA -0.608 55.617 56.287 -0.102 0.000 0.794 85 K CB 1.506 33.933 32.500 -0.122 0.000 1.188 85 K HN 0.785 nan 8.250 nan 0.000 0.428 86 I N 4.230 124.729 120.570 -0.119 0.000 2.571 86 I HA 0.210 4.380 4.170 0.000 0.000 0.289 86 I C -1.376 174.678 176.117 -0.105 0.000 1.115 86 I CA -0.660 60.586 61.300 -0.089 0.000 1.045 86 I CB 1.710 39.678 38.000 -0.054 0.000 1.238 86 I HN 0.706 nan 8.210 nan 0.000 0.424 87 D N 7.215 127.562 120.400 -0.089 0.000 2.193 87 D HA 0.335 4.975 4.640 0.000 0.000 0.249 87 D C 0.524 176.794 176.300 -0.049 0.000 1.034 87 D CA -0.478 53.470 54.000 -0.086 0.000 0.902 87 D CB 2.629 43.385 40.800 -0.074 0.000 1.182 87 D HN 0.357 nan 8.370 nan 0.000 0.436 88 I N -0.215 120.328 120.570 -0.044 0.000 3.132 88 I HA 0.012 4.182 4.170 0.000 0.000 0.255 88 I C 0.140 176.246 176.117 -0.019 0.000 1.118 88 I CA 0.405 61.686 61.300 -0.032 0.000 1.463 88 I CB 0.665 38.644 38.000 -0.035 0.000 1.356 88 I HN 0.157 nan 8.210 nan 0.000 0.463 89 V N 1.271 121.176 119.914 -0.014 0.000 2.577 89 V HA 0.292 4.412 4.120 0.000 0.000 0.303 89 V C -0.423 175.674 176.094 0.005 0.000 1.042 89 V CA -0.607 61.691 62.300 -0.003 0.000 0.872 89 V CB 1.643 33.465 31.823 -0.001 0.000 0.998 89 V HN 0.232 nan 8.190 nan 0.000 0.423 90 Q N 4.118 123.925 119.800 0.013 0.000 2.571 90 Q HA 0.431 4.771 4.340 0.000 0.000 0.222 90 Q C 0.336 176.352 176.000 0.027 0.000 1.167 90 Q CA -0.235 55.584 55.803 0.027 0.000 0.966 90 Q CB 0.364 29.121 28.738 0.031 0.000 1.274 90 Q HN 0.876 nan 8.270 nan 0.000 0.552 91 R N -0.059 120.458 120.500 0.029 0.000 2.893 91 R HA 0.726 5.066 4.340 0.000 0.000 0.108 91 R C 0.971 177.293 176.300 0.036 0.000 0.889 91 R CA -0.187 55.930 56.100 0.028 0.000 0.627 91 R CB -0.428 29.885 30.300 0.022 0.000 0.778 91 R HN 0.306 nan 8.270 nan 0.000 0.360 92 G N 0.248 109.071 108.800 0.037 0.000 3.548 92 G HA2 -0.464 3.497 3.960 0.000 0.000 0.224 92 G HA3 -0.464 3.497 3.960 0.000 0.000 0.224 92 G C 0.920 175.852 174.900 0.055 0.000 1.351 92 G CA 1.414 46.544 45.100 0.049 0.000 0.905 92 G HN 0.733 nan 8.290 nan 0.000 0.561 93 R N -0.319 120.209 120.500 0.047 0.000 4.002 93 R HA -0.202 4.138 4.340 0.000 0.000 0.443 93 R C 1.179 177.512 176.300 0.054 0.000 0.770 93 R CA 2.223 58.349 56.100 0.043 0.000 1.648 93 R CB -2.120 28.202 30.300 0.037 0.000 2.287 93 R HN 2.655 nan 8.270 nan 0.000 0.454 94 A N 1.518 124.385 122.820 0.078 0.000 1.655 94 A HA -0.229 4.092 4.320 0.000 0.000 0.342 94 A C 0.943 178.574 177.584 0.079 0.000 0.810 94 A CA 1.417 53.517 52.037 0.106 0.000 1.558 94 A CB -0.204 18.853 19.000 0.094 0.000 0.633 94 A HN 0.460 nan 8.150 nan 0.000 0.178 95 R N 1.532 122.075 120.500 0.071 0.000 2.328 95 R HA -0.003 4.337 4.340 0.000 0.000 0.200 95 R C 0.863 177.185 176.300 0.037 0.000 0.983 95 R CA 1.201 57.322 56.100 0.036 0.000 1.062 95 R CB -0.289 30.016 30.300 0.009 0.000 0.956 95 R HN 0.911 nan 8.270 nan 0.000 0.479 96 R N -2.629 117.911 120.500 0.067 0.000 2.831 96 R HA 0.637 4.977 4.340 0.000 0.000 0.266 96 R C 0.161 176.497 176.300 0.060 0.000 1.051 96 R CA -0.449 55.689 56.100 0.063 0.000 0.943 96 R CB 0.704 31.050 30.300 0.078 0.000 1.228 96 R HN -0.177 nan 8.270 nan 0.000 0.467 97 A N 0.439 123.283 122.820 0.041 0.000 2.030 97 A HA 0.147 4.467 4.320 0.000 0.000 0.215 97 A C 0.084 177.652 177.584 -0.025 0.000 1.164 97 A CA 0.961 53.008 52.037 0.016 0.000 0.697 97 A CB 0.018 19.029 19.000 0.019 0.000 0.827 97 A HN 0.423 nan 8.150 nan 0.000 0.457 98 K N -0.157 120.212 120.400 -0.052 0.000 2.426 98 K HA 0.563 4.883 4.320 0.000 0.000 0.254 98 K C -1.189 175.271 176.600 -0.234 0.000 0.936 98 K CA -0.259 55.868 56.287 -0.267 0.000 0.801 98 K CB 1.680 33.980 32.500 -0.333 0.000 1.139 98 K HN 0.132 nan 8.250 nan 0.000 0.424 99 L N 1.483 122.499 121.223 -0.344 0.000 2.999 99 L HA 0.390 4.730 4.340 0.000 0.000 0.263 99 L C 0.061 176.693 176.870 -0.398 0.000 1.320 99 L CA -0.384 54.316 54.840 -0.234 0.000 0.913 99 L CB -0.682 41.209 42.059 -0.281 0.000 1.296 99 L HN 0.572 nan 8.230 nan 0.000 0.546 100 Y N 0.045 120.329 120.300 -0.027 0.000 2.365 100 Y HA -0.299 4.251 4.550 0.000 0.000 0.287 100 Y C 2.245 178.112 175.900 -0.055 0.000 1.162 100 Y CA 1.696 59.776 58.100 -0.033 0.000 1.260 100 Y CB -0.832 37.650 38.460 0.037 0.000 0.976 100 Y HN 0.548 nan 8.280 nan 0.000 0.548 101 F N 0.600 120.645 119.950 0.157 0.000 2.250 101 F HA -0.199 4.328 4.527 0.000 0.000 0.301 101 F C 1.991 177.836 175.800 0.075 0.000 1.077 101 F CA 0.880 58.944 58.000 0.106 0.000 1.348 101 F CB -1.297 37.748 39.000 0.075 0.000 1.040 101 F HN 0.147 nan 8.300 nan 0.000 0.509 102 I N 0.315 120.534 120.570 -0.586 0.000 2.394 102 I HA -0.174 3.996 4.170 0.000 0.000 0.251 102 I C 2.358 178.426 176.117 -0.083 0.000 1.136 102 I CA 1.027 62.126 61.300 -0.336 0.000 1.425 102 I CB -0.581 37.157 38.000 -0.437 0.000 1.079 102 I HN 0.083 nan 8.210 nan 0.000 0.425 103 R N 1.764 122.240 120.500 -0.041 0.000 2.122 103 R HA -0.169 4.171 4.340 0.000 0.000 0.236 103 R C 2.136 178.457 176.300 0.035 0.000 1.129 103 R CA 2.139 58.248 56.100 0.015 0.000 0.925 103 R CB -1.129 29.199 30.300 0.047 0.000 0.850 103 R HN 0.450 nan 8.270 nan 0.000 0.431 104 N N 0.365 119.102 118.700 0.062 0.000 2.348 104 N HA -0.085 4.655 4.740 0.000 0.000 0.185 104 N C 0.163 175.712 175.510 0.064 0.000 1.019 104 N CA 1.061 54.151 53.050 0.067 0.000 0.880 104 N CB 0.194 38.734 38.487 0.088 0.000 0.965 104 N HN 0.212 nan 8.380 nan 0.000 0.437 105 L N 0.559 121.827 121.223 0.075 0.000 2.487 105 L HA 0.146 4.486 4.340 0.000 0.000 0.261 105 L C -0.559 176.352 176.870 0.069 0.000 1.223 105 L CA -0.345 54.539 54.840 0.074 0.000 0.883 105 L CB 1.192 43.308 42.059 0.095 0.000 1.065 105 L HN -0.085 nan 8.230 nan 0.000 0.488 106 S N -0.020 115.703 115.700 0.039 0.000 2.713 106 S HA 0.883 5.353 4.470 0.000 0.000 0.283 106 S C -0.362 174.254 174.600 0.026 0.000 1.161 106 S CA 0.041 58.255 58.200 0.023 0.000 0.999 106 S CB 2.535 65.738 63.200 0.005 0.000 1.039 106 S HN 0.723 nan 8.310 nan 0.000 0.548 107 D N 0.617 121.029 120.400 0.019 0.000 5.502 107 D HA -0.158 4.482 4.640 0.000 0.000 0.371 107 D C 0.937 177.245 176.300 0.013 0.000 1.868 107 D CA -0.200 53.809 54.000 0.014 0.000 1.093 107 D CB -0.761 40.050 40.800 0.018 0.000 1.454 107 D HN 0.647 nan 8.370 nan 0.000 0.688 108 R N 1.408 121.917 120.500 0.015 0.000 2.153 108 R HA 0.113 4.453 4.340 0.000 0.000 0.218 108 R C 1.801 178.118 176.300 0.028 0.000 1.072 108 R CA 1.653 57.763 56.100 0.016 0.000 0.990 108 R CB -0.291 30.017 30.300 0.013 0.000 0.889 108 R HN 0.348 nan 8.270 nan 0.000 0.452 109 E N 1.273 121.495 120.200 0.037 0.000 2.058 109 E HA -0.188 4.162 4.350 0.000 0.000 0.194 109 E C 2.002 178.646 176.600 0.074 0.000 0.997 109 E CA 1.839 58.273 56.400 0.056 0.000 0.801 109 E CB -0.169 29.571 29.700 0.067 0.000 0.746 109 E HN 0.406 nan 8.360 nan 0.000 0.450 110 I N 0.844 121.452 120.570 0.063 0.000 2.091 110 I HA -0.353 3.817 4.170 0.000 0.000 0.239 110 I C 2.469 178.618 176.117 0.053 0.000 1.061 110 I CA 1.462 62.797 61.300 0.059 0.000 1.317 110 I CB -0.538 37.471 38.000 0.014 0.000 1.031 110 I HN 0.105 nan 8.210 nan 0.000 0.401 111 R N 0.899 121.419 120.500 0.033 0.000 2.154 111 R HA -0.229 4.111 4.340 0.000 0.000 0.248 111 R C 2.197 178.518 176.300 0.036 0.000 1.155 111 R CA 1.942 58.059 56.100 0.027 0.000 0.979 111 R CB -0.512 29.798 30.300 0.017 0.000 0.869 111 R HN 0.520 nan 8.270 nan 0.000 0.452 112 R N 0.494 121.020 120.500 0.044 0.000 2.317 112 R HA 0.094 4.435 4.340 0.000 0.000 0.208 112 R C 1.187 177.520 176.300 0.055 0.000 0.914 112 R CA 0.798 56.923 56.100 0.042 0.000 1.060 112 R CB 0.177 30.497 30.300 0.034 0.000 1.015 112 R HN 0.071 nan 8.270 nan 0.000 0.498 113 K N 0.201 120.652 120.400 0.085 0.000 2.329 113 K HA 0.279 4.599 4.320 0.000 0.000 0.198 113 K C 0.002 176.672 176.600 0.117 0.000 1.085 113 K CA 0.094 56.449 56.287 0.114 0.000 0.961 113 K CB 0.567 33.192 32.500 0.209 0.000 0.971 113 K HN 0.053 nan 8.250 nan 0.000 0.502 114 L N 2.967 124.253 121.223 0.106 0.000 2.397 114 L HA 0.239 4.579 4.340 0.000 0.000 0.263 114 L C 0.825 177.725 176.870 0.050 0.000 1.136 114 L CA -0.510 54.377 54.840 0.079 0.000 1.019 114 L CB 0.093 42.187 42.059 0.059 0.000 1.352 114 L HN 0.115 nan 8.230 nan 0.000 0.420 115 R N 2.104 122.631 120.500 0.045 0.000 2.244 115 R HA 0.561 4.901 4.340 0.000 0.000 0.111 115 R C -0.106 176.210 176.300 0.027 0.000 0.601 115 R CA -0.000 56.119 56.100 0.032 0.000 1.800 115 R CB 0.309 30.625 30.300 0.027 0.000 0.620 115 R HN 0.488 nan 8.270 nan 0.000 0.671 116 A N 0.747 123.580 122.820 0.022 0.000 2.343 116 A HA 0.239 4.559 4.320 0.000 0.000 0.308 116 A C -1.172 176.422 177.584 0.018 0.000 1.092 116 A CA -0.545 51.503 52.037 0.018 0.000 0.751 116 A CB 1.102 20.110 19.000 0.013 0.000 1.203 116 A HN 0.489 nan 8.150 nan 0.000 0.452 117 D N 2.411 122.823 120.400 0.019 0.000 2.619 117 D HA 0.151 4.792 4.640 0.000 0.000 0.224 117 D C 1.375 177.684 176.300 0.015 0.000 1.133 117 D CA -0.103 53.908 54.000 0.019 0.000 1.017 117 D CB 0.031 40.844 40.800 0.023 0.000 1.077 117 D HN 0.593 nan 8.370 nan 0.000 0.503 118 R N 1.297 121.804 120.500 0.012 0.000 2.113 118 R HA -0.221 4.119 4.340 0.000 0.000 0.244 118 R C 2.035 178.340 176.300 0.009 0.000 1.142 118 R CA 1.366 57.472 56.100 0.009 0.000 0.953 118 R CB -0.024 30.280 30.300 0.008 0.000 0.860 118 R HN 0.302 nan 8.270 nan 0.000 0.438 119 K N 0.857 121.262 120.400 0.009 0.000 2.052 119 K HA -0.235 4.085 4.320 0.000 0.000 0.215 119 K C 2.002 178.608 176.600 0.009 0.000 1.053 119 K CA 1.926 58.218 56.287 0.008 0.000 0.934 119 K CB -0.007 32.498 32.500 0.009 0.000 0.717 119 K HN 0.193 nan 8.250 nan 0.000 0.450 120 R N -0.190 120.317 120.500 0.011 0.000 2.210 120 R HA 0.101 4.441 4.340 0.000 0.000 0.203 120 R C 2.354 178.661 176.300 0.012 0.000 1.010 120 R CA 0.339 56.446 56.100 0.012 0.000 1.008 120 R CB 0.012 30.322 30.300 0.017 0.000 0.923 120 R HN 0.249 nan 8.270 nan 0.000 0.469 121 I N 1.704 122.281 120.570 0.011 0.000 2.179 121 I HA -0.257 3.913 4.170 0.000 0.000 0.242 121 I C 1.443 177.564 176.117 0.007 0.000 1.088 121 I CA 1.642 62.947 61.300 0.009 0.000 1.357 121 I CB -0.649 37.355 38.000 0.008 0.000 1.051 121 I HN 0.126 nan 8.210 nan 0.000 0.409 122 D N 0.874 121.278 120.400 0.006 0.000 2.104 122 D HA -0.230 4.410 4.640 0.000 0.000 0.194 122 D C 2.154 178.457 176.300 0.004 0.000 0.994 122 D CA 1.348 55.351 54.000 0.005 0.000 0.830 122 D CB -0.339 40.463 40.800 0.004 0.000 0.959 122 D HN 0.578 nan 8.370 nan 0.000 0.452 123 Q N 0.222 120.025 119.800 0.005 0.000 2.488 123 Q HA -0.053 4.287 4.340 0.000 0.000 0.211 123 Q C 0.660 176.663 176.000 0.005 0.000 0.967 123 Q CA 0.700 56.506 55.803 0.004 0.000 0.926 123 Q CB 0.123 28.863 28.738 0.004 0.000 0.992 123 Q HN 0.143 nan 8.270 nan 0.000 0.506 124 D N 1.436 121.840 120.400 0.006 0.000 2.107 124 D HA -0.060 4.581 4.640 0.000 0.000 0.204 124 D C 1.815 178.116 176.300 0.003 0.000 0.978 124 D CA 0.832 54.836 54.000 0.005 0.000 0.852 124 D CB 0.018 40.822 40.800 0.006 0.000 1.008 124 D HN 0.099 nan 8.370 nan 0.000 0.458 125 R N 1.022 121.524 120.500 0.002 0.000 2.193 125 R HA 0.060 4.400 4.340 0.000 0.000 0.229 125 R C 1.887 178.188 176.300 0.001 0.000 1.110 125 R CA 0.706 56.807 56.100 0.001 0.000 0.988 125 R CB -1.117 29.184 30.300 0.001 0.000 0.871 125 R HN 0.151 nan 8.270 nan 0.000 0.458 126 A N 1.260 124.081 122.820 0.002 0.000 2.015 126 A HA 0.107 4.427 4.320 0.000 0.000 0.219 126 A C 1.502 179.086 177.584 0.001 0.000 1.163 126 A CA 1.076 53.114 52.037 0.001 0.000 0.646 126 A CB -0.182 18.819 19.000 0.002 0.000 0.806 126 A HN 0.241 nan 8.150 nan 0.000 0.448 127 A N 1.039 123.859 122.820 0.001 0.000 3.077 127 A HA 0.420 4.740 4.320 0.000 0.000 0.255 127 A C 0.522 178.106 177.584 0.000 0.000 1.728 127 A CA 0.226 52.263 52.037 0.001 0.000 1.383 127 A CB -0.730 18.271 19.000 0.001 0.000 1.097 127 A HN 0.486 nan 8.150 nan 0.000 0.634 128 E N -0.304 119.896 120.200 -0.000 0.000 2.463 128 E HA 0.067 4.417 4.350 0.000 0.000 0.193 128 E C 0.861 177.460 176.600 -0.001 0.000 1.041 128 E CA -0.361 56.038 56.400 -0.001 0.000 0.879 128 E CB -0.196 29.504 29.700 -0.001 0.000 0.997 128 E HN 0.298 nan 8.360 nan 0.000 0.478 129 R N 2.249 122.749 120.500 -0.000 0.000 3.770 129 R HA 0.054 4.394 4.340 0.000 0.000 0.170 129 R C -0.147 176.152 176.300 -0.001 0.000 1.795 129 R CA 0.214 56.313 56.100 -0.000 0.000 1.228 129 R CB -1.431 28.869 30.300 -0.000 0.000 1.290 129 R HN 0.229 nan 8.270 nan 0.000 0.709 130 A N 1.943 124.763 122.820 -0.001 0.000 2.827 130 A HA 0.564 4.884 4.320 0.000 0.000 0.300 130 A C 0.376 177.959 177.584 -0.001 0.000 1.237 130 A CA -0.035 52.001 52.037 -0.001 0.000 0.964 130 A CB -0.010 18.989 19.000 -0.001 0.000 1.143 130 A HN 0.605 nan 8.150 nan 0.000 0.554 131 A N 0.759 123.578 122.820 -0.001 0.000 2.498 131 A HA 0.506 4.826 4.320 0.000 0.000 0.239 131 A C 0.465 178.049 177.584 -0.001 0.000 1.068 131 A CA 0.330 52.367 52.037 -0.001 0.000 0.766 131 A CB 0.185 19.184 19.000 -0.001 0.000 1.003 131 A HN 0.598 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 32.499 32.500 -0.001 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543