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 3huz_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 AKEEAQKA 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 N N 1.860 120.564 118.700 0.006 0.000 2.184 2 N HA -0.190 4.550 4.740 0.000 0.000 0.188 2 N C -0.060 175.454 175.510 0.007 0.000 0.923 2 N CA 1.644 54.698 53.050 0.006 0.000 0.897 2 N CB -0.221 38.269 38.487 0.005 0.000 1.060 2 N HN 0.401 nan 8.380 nan 0.000 0.763 3 R N -0.127 120.378 120.500 0.008 0.000 2.435 3 R HA 0.353 4.693 4.340 0.000 0.000 0.308 3 R C 0.953 177.260 176.300 0.012 0.000 0.975 3 R CA -0.297 55.809 56.100 0.010 0.000 0.867 3 R CB 0.583 30.889 30.300 0.011 0.000 1.171 3 R HN 0.166 nan 8.270 nan 0.000 0.470 4 G N 1.586 110.393 108.800 0.012 0.000 2.479 4 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 4 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 4 G C 1.064 175.975 174.900 0.017 0.000 1.115 4 G CA 1.092 46.200 45.100 0.013 0.000 0.757 4 G HN 0.617 nan 8.290 nan 0.000 0.560 5 A N 0.219 123.050 122.820 0.018 0.000 1.887 5 A HA 0.310 4.630 4.320 0.000 0.000 0.212 5 A C 2.286 179.885 177.584 0.025 0.000 1.198 5 A CA 0.679 52.730 52.037 0.023 0.000 0.628 5 A CB -0.422 18.592 19.000 0.023 0.000 0.847 5 A HN 0.279 nan 8.150 nan 0.000 0.449 6 L N 0.363 121.598 121.223 0.019 0.000 2.064 6 L HA -0.265 4.075 4.340 0.000 0.000 0.216 6 L C 2.375 179.256 176.870 0.018 0.000 1.077 6 L CA 1.450 56.300 54.840 0.017 0.000 0.766 6 L CB -0.427 41.639 42.059 0.012 0.000 0.890 6 L HN 0.401 nan 8.230 nan 0.000 0.435 7 I N -0.182 120.399 120.570 0.018 0.000 2.069 7 I HA -0.374 3.796 4.170 0.000 0.000 0.237 7 I C 2.455 178.589 176.117 0.028 0.000 1.053 7 I CA 1.733 63.044 61.300 0.020 0.000 1.311 7 I CB -1.222 36.790 38.000 0.020 0.000 1.030 7 I HN 0.305 nan 8.210 nan 0.000 0.398 8 K N 0.892 121.314 120.400 0.036 0.000 2.000 8 K HA -0.196 4.124 4.320 0.000 0.000 0.218 8 K C 2.159 178.793 176.600 0.057 0.000 1.053 8 K CA 1.469 57.787 56.287 0.052 0.000 0.946 8 K CB -0.567 31.966 32.500 0.056 0.000 0.723 8 K HN 0.173 nan 8.250 nan 0.000 0.446 9 L N 0.987 122.240 121.223 0.049 0.000 2.386 9 L HA -0.289 4.051 4.340 0.000 0.000 0.220 9 L C 2.035 178.912 176.870 0.011 0.000 1.115 9 L CA 0.764 55.627 54.840 0.039 0.000 0.780 9 L CB -0.409 41.667 42.059 0.029 0.000 0.902 9 L HN 0.107 nan 8.230 nan 0.000 0.442 10 V N -0.229 119.693 119.914 0.014 0.000 2.239 10 V HA -0.186 3.934 4.120 0.000 0.000 0.236 10 V C 1.965 178.055 176.094 -0.005 0.000 1.040 10 V CA 1.599 63.897 62.300 -0.003 0.000 0.996 10 V CB -0.614 31.211 31.823 0.003 0.000 0.640 10 V HN 0.525 nan 8.190 nan 0.000 0.456 11 E N 0.652 120.872 120.200 0.034 0.000 2.527 11 E HA -0.092 4.258 4.350 0.000 0.000 0.204 11 E C 1.137 177.835 176.600 0.164 0.000 1.132 11 E CA 0.485 56.934 56.400 0.081 0.000 0.905 11 E CB -1.027 28.744 29.700 0.118 0.000 0.875 11 E HN 0.387 nan 8.360 nan 0.000 0.548 12 S N 0.828 116.556 115.700 0.046 0.000 2.596 12 S HA 0.168 4.638 4.470 0.000 0.000 0.248 12 S C 0.662 175.101 174.600 -0.269 0.000 1.162 12 S CA -0.508 57.631 58.200 -0.100 0.000 1.185 12 S CB -0.171 62.958 63.200 -0.119 0.000 0.833 12 S HN 0.017 nan 8.310 nan 0.000 0.472 13 R N 1.295 121.687 120.500 -0.180 0.000 2.823 13 R HA 0.156 4.496 4.340 0.000 0.000 0.250 13 R C -0.904 175.055 176.300 -0.568 0.000 1.332 13 R CA 0.086 55.967 56.100 -0.365 0.000 1.259 13 R CB -0.706 29.377 30.300 -0.362 0.000 1.225 13 R HN 0.344 nan 8.270 nan 0.000 0.545 14 Y N -2.113 117.962 120.300 -0.376 0.000 2.699 14 Y HA 0.305 4.855 4.550 0.000 0.000 0.282 14 Y C 0.031 175.762 175.900 -0.281 0.000 1.058 14 Y CA -0.827 57.125 58.100 -0.247 0.000 1.194 14 Y CB 0.476 38.852 38.460 -0.142 0.000 1.193 14 Y HN -0.188 nan 8.280 nan 0.000 0.562 15 V N 1.768 121.591 119.914 -0.151 0.000 2.617 15 V HA 0.537 4.657 4.120 0.000 0.000 0.298 15 V C 0.075 176.284 176.094 0.191 0.000 1.048 15 V CA -0.627 61.705 62.300 0.053 0.000 0.964 15 V CB 1.258 33.051 31.823 -0.048 0.000 1.004 15 V HN 0.288 nan 8.190 nan 0.000 0.466 16 R N 2.261 122.955 120.500 0.323 0.000 2.740 16 R HA 0.583 4.923 4.340 0.000 0.000 0.223 16 R C 0.387 176.711 176.300 0.040 0.000 1.362 16 R CA 0.306 56.462 56.100 0.093 0.000 1.069 16 R CB 0.821 31.093 30.300 -0.045 0.000 1.739 16 R HN 0.850 nan 8.270 nan 0.000 0.533 17 T N -1.822 112.730 114.554 -0.005 0.000 3.878 17 T HA -0.092 4.258 4.350 0.000 0.000 0.313 17 T C 0.423 175.112 174.700 -0.018 0.000 0.917 17 T CA 0.619 62.716 62.100 -0.006 0.000 1.190 17 T CB -0.676 68.193 68.868 0.001 0.000 1.068 17 T HN 0.587 nan 8.240 nan 0.000 0.494 18 D N 3.421 123.811 120.400 -0.017 0.000 2.600 18 D HA -0.196 4.444 4.640 0.000 0.000 0.194 18 D C 0.765 177.051 176.300 -0.022 0.000 1.040 18 D CA 1.755 55.743 54.000 -0.020 0.000 0.871 18 D CB -1.653 39.134 40.800 -0.021 0.000 0.973 18 D HN 0.588 nan 8.370 nan 0.000 0.470 19 L N 0.841 122.045 121.223 -0.031 0.000 2.559 19 L HA 0.275 4.615 4.340 0.000 0.000 0.274 19 L C -2.325 174.556 176.870 0.018 0.000 1.205 19 L CA -1.067 53.763 54.840 -0.017 0.000 0.907 19 L CB -1.122 40.927 42.059 -0.017 0.000 1.153 19 L HN -0.155 nan 8.230 nan 0.000 0.490 20 P HA 0.129 nan 4.420 nan 0.000 0.272 20 P C -0.578 176.807 177.300 0.142 0.000 1.230 20 P CA -0.557 62.577 63.100 0.058 0.000 0.788 20 P CB 0.544 32.267 31.700 0.037 0.000 0.949 21 E N 1.951 122.181 120.200 0.050 0.000 2.290 21 E HA 0.305 4.655 4.350 0.000 0.000 0.277 21 E C -0.928 175.692 176.600 0.034 0.000 1.035 21 E CA -0.280 56.091 56.400 -0.047 0.000 0.873 21 E CB -0.044 29.605 29.700 -0.086 0.000 1.029 21 E HN 0.317 nan 8.360 nan 0.000 0.419 22 F N 2.262 122.139 119.950 -0.121 0.000 2.664 22 F HA 0.706 5.233 4.527 0.000 0.000 0.329 22 F C -0.662 175.083 175.800 -0.093 0.000 1.090 22 F CA -1.277 56.657 58.000 -0.110 0.000 0.978 22 F CB 1.111 40.021 39.000 -0.151 0.000 1.378 22 F HN 0.383 nan 8.300 nan 0.000 0.495 23 R N -1.076 119.468 120.500 0.073 0.000 2.716 23 R HA 0.426 4.766 4.340 0.000 0.000 0.271 23 R C -3.281 173.079 176.300 0.101 0.000 1.028 23 R CA -2.000 54.099 56.100 -0.001 0.000 0.883 23 R CB 0.831 31.105 30.300 -0.044 0.000 1.250 23 R HN 0.320 nan 8.270 nan 0.000 0.465 24 P HA -0.133 nan 4.420 nan 0.000 0.088 24 P C -0.139 177.202 177.300 0.070 0.000 0.712 24 P CA 1.682 64.828 63.100 0.077 0.000 1.102 24 P CB -0.429 31.296 31.700 0.041 0.000 1.624 25 G N 0.336 109.187 108.800 0.084 0.000 2.625 25 G HA2 0.161 4.121 3.960 0.000 0.000 0.215 25 G HA3 0.161 4.121 3.960 0.000 0.000 0.215 25 G C -0.317 174.611 174.900 0.047 0.000 1.465 25 G CA 0.206 45.341 45.100 0.059 0.000 0.567 25 G HN 0.394 nan 8.290 nan 0.000 1.088 26 D N -0.507 119.925 120.400 0.054 0.000 3.345 26 D HA 0.025 4.665 4.640 0.000 0.000 0.124 26 D C 0.480 176.768 176.300 -0.019 0.000 0.894 26 D CA 0.584 54.597 54.000 0.021 0.000 1.940 26 D CB -0.246 40.556 40.800 0.003 0.000 0.840 26 D HN 0.177 nan 8.370 nan 0.000 0.885 27 T N 0.564 115.079 114.554 -0.065 0.000 3.379 27 T HA 0.529 4.879 4.350 0.000 0.000 0.194 27 T C 0.200 174.818 174.700 -0.137 0.000 0.806 27 T CA 1.531 63.502 62.100 -0.215 0.000 2.531 27 T CB -0.029 68.472 68.868 -0.612 0.000 1.786 27 T HN 0.889 nan 8.240 nan 0.000 0.360 28 V N 1.641 121.487 119.914 -0.113 0.000 3.115 28 V HA 0.214 4.334 4.120 0.000 0.000 0.451 28 V C -0.953 175.108 176.094 -0.055 0.000 0.682 28 V CA -0.365 61.918 62.300 -0.029 0.000 1.987 28 V CB -0.350 31.447 31.823 -0.044 0.000 2.464 28 V HN 1.119 nan 8.190 nan 0.000 0.492 29 R N 1.358 121.862 120.500 0.007 0.000 4.377 29 R HA 0.377 4.717 4.340 0.000 0.000 0.251 29 R C -0.092 176.178 176.300 -0.049 0.000 0.938 29 R CA -0.089 55.995 56.100 -0.026 0.000 0.973 29 R CB -0.189 30.062 30.300 -0.082 0.000 1.349 29 R HN 2.159 nan 8.270 nan 0.000 0.574 30 V N 0.089 119.986 119.914 -0.029 0.000 3.175 30 V HA 0.020 4.140 4.120 0.000 0.000 0.211 30 V C 0.931 176.967 176.094 -0.096 0.000 1.894 30 V CA 1.574 63.859 62.300 -0.026 0.000 1.558 30 V CB -0.559 31.247 31.823 -0.028 0.000 1.188 30 V HN 1.656 nan 8.190 nan 0.000 0.491 31 S N -1.255 114.426 115.700 -0.031 0.000 5.434 31 S HA 0.385 4.855 4.470 0.000 0.000 0.173 31 S C 0.233 174.864 174.600 0.053 0.000 1.359 31 S CA 0.038 58.193 58.200 -0.075 0.000 0.940 31 S CB 0.173 63.486 63.200 0.190 0.000 1.954 31 S HN 1.708 nan 8.310 nan 0.000 0.585 32 Y N -0.775 119.539 120.300 0.024 0.000 2.194 32 Y HA 0.776 5.326 4.550 0.000 0.000 0.087 32 Y C -1.070 174.851 175.900 0.035 0.000 1.276 32 Y CA -1.118 57.000 58.100 0.030 0.000 1.701 32 Y CB 0.085 38.568 38.460 0.038 0.000 1.103 32 Y HN 0.409 nan 8.280 nan 0.000 0.209 33 K N 1.070 121.527 120.400 0.096 0.000 2.577 33 K HA -0.033 4.287 4.320 0.000 0.000 1.018 33 K C -1.514 175.070 176.600 -0.026 0.000 0.999 33 K CA 0.215 56.461 56.287 -0.067 0.000 1.031 33 K CB -1.098 31.407 32.500 0.010 0.000 3.314 33 K HN 0.460 nan 8.250 nan 0.000 0.142 34 V N 4.729 124.600 119.914 -0.071 0.000 2.287 34 V HA 0.175 4.295 4.120 0.000 0.000 0.246 34 V C 0.817 176.896 176.094 -0.026 0.000 1.165 34 V CA 0.540 62.822 62.300 -0.030 0.000 1.088 34 V CB -0.494 31.307 31.823 -0.037 0.000 1.242 34 V HN 0.651 nan 8.190 nan 0.000 0.497 35 K N 2.064 122.459 120.400 -0.008 0.000 2.614 35 K HA 0.530 4.850 4.320 0.000 0.000 0.293 35 K C -0.109 176.493 176.600 0.004 0.000 1.045 35 K CA -0.792 55.492 56.287 -0.006 0.000 0.880 35 K CB 1.502 33.996 32.500 -0.009 0.000 1.552 35 K HN 0.112 nan 8.250 nan 0.000 0.404 36 E N -0.528 119.674 120.200 0.004 0.000 2.596 36 E HA -0.189 4.161 4.350 0.000 0.000 0.272 36 E C 0.558 177.163 176.600 0.008 0.000 1.039 36 E CA 0.796 57.200 56.400 0.007 0.000 0.804 36 E CB -1.832 27.875 29.700 0.011 0.000 1.373 36 E HN 1.215 nan 8.360 nan 0.000 0.404 37 G N 1.038 109.841 108.800 0.005 0.000 2.244 37 G HA2 -0.362 3.598 3.960 0.000 0.000 0.274 37 G HA3 -0.362 3.598 3.960 0.000 0.000 0.274 37 G C -0.148 174.758 174.900 0.010 0.000 1.002 37 G CA 1.020 46.124 45.100 0.006 0.000 0.740 37 G HN 1.008 nan 8.290 nan 0.000 0.516 38 N N -2.085 116.623 118.700 0.012 0.000 2.976 38 N HA 0.339 5.079 4.740 0.000 0.000 0.220 38 N C 0.757 176.280 175.510 0.022 0.000 1.428 38 N CA -0.293 52.767 53.050 0.017 0.000 0.748 38 N CB 0.148 38.646 38.487 0.018 0.000 1.484 38 N HN 0.133 nan 8.380 nan 0.000 0.578 39 R N -0.026 120.488 120.500 0.023 0.000 2.227 39 R HA -0.233 4.107 4.340 0.000 0.000 0.246 39 R C 0.461 176.787 176.300 0.043 0.000 1.119 39 R CA 2.370 58.489 56.100 0.030 0.000 0.930 39 R CB -1.920 28.405 30.300 0.043 0.000 0.912 39 R HN 0.772 nan 8.270 nan 0.000 0.435 40 T N 0.561 115.142 114.554 0.046 0.000 2.409 40 T HA -0.104 4.246 4.350 0.000 0.000 0.211 40 T C 0.170 174.896 174.700 0.043 0.000 1.195 40 T CA 0.244 62.372 62.100 0.047 0.000 3.342 40 T CB -0.336 68.554 68.868 0.036 0.000 0.851 40 T HN 0.311 nan 8.240 nan 0.000 0.302 41 R N 2.975 123.508 120.500 0.055 0.000 3.325 41 R HA 0.179 4.519 4.340 0.000 0.000 0.296 41 R C -0.911 175.431 176.300 0.070 0.000 1.157 41 R CA -0.919 55.211 56.100 0.051 0.000 1.156 41 R CB 0.129 30.453 30.300 0.040 0.000 1.293 41 R HN 0.561 nan 8.270 nan 0.000 0.405 42 I N 0.950 121.560 120.570 0.067 0.000 2.882 42 I HA 0.497 4.667 4.170 0.000 0.000 0.286 42 I C 0.269 176.437 176.117 0.086 0.000 1.139 42 I CA -0.090 61.258 61.300 0.080 0.000 1.379 42 I CB 0.372 38.405 38.000 0.055 0.000 1.410 42 I HN 0.625 nan 8.210 nan 0.000 0.594 43 Q N 2.041 121.908 119.800 0.112 0.000 2.456 43 Q HA 0.481 4.821 4.340 0.000 0.000 0.284 43 Q C -1.962 174.119 176.000 0.134 0.000 1.061 43 Q CA -0.752 55.124 55.803 0.123 0.000 0.799 43 Q CB 2.423 31.249 28.738 0.147 0.000 1.445 43 Q HN 0.805 nan 8.270 nan 0.000 0.411 44 D N 1.130 121.614 120.400 0.141 0.000 2.467 44 D HA 0.496 5.136 4.640 0.000 0.000 0.245 44 D C -1.291 175.174 176.300 0.275 0.000 1.038 44 D CA -0.325 53.763 54.000 0.147 0.000 1.038 44 D CB 1.621 42.465 40.800 0.074 0.000 1.278 44 D HN 0.414 nan 8.370 nan 0.000 0.564 45 F N 1.191 121.172 119.950 0.051 0.000 3.287 45 F HA 0.093 4.621 4.527 0.000 0.000 0.379 45 F C -0.606 175.228 175.800 0.055 0.000 1.268 45 F CA -0.519 57.535 58.000 0.090 0.000 1.220 45 F CB 1.284 40.405 39.000 0.201 0.000 1.687 45 F HN 0.185 nan 8.300 nan 0.000 0.648 46 E N 4.011 124.073 120.200 -0.231 0.000 2.127 46 E HA 0.515 4.865 4.350 0.000 0.000 0.262 46 E C 0.080 176.548 176.600 -0.220 0.000 1.144 46 E CA -0.214 56.088 56.400 -0.164 0.000 1.144 46 E CB 0.112 29.738 29.700 -0.124 0.000 1.297 46 E HN 0.747 nan 8.360 nan 0.000 0.469 47 G N 2.211 110.917 108.800 -0.157 0.000 2.685 47 G HA2 0.471 4.431 3.960 0.000 0.000 0.298 47 G HA3 0.471 4.431 3.960 0.000 0.000 0.298 47 G C -0.319 174.595 174.900 0.025 0.000 1.277 47 G CA -0.833 44.208 45.100 -0.098 0.000 0.986 47 G HN 0.340 nan 8.290 nan 0.000 0.487 48 I N -0.271 120.315 120.570 0.027 0.000 2.823 48 I HA 0.186 4.356 4.170 0.000 0.000 0.290 48 I C 0.173 176.363 176.117 0.120 0.000 1.091 48 I CA -0.411 60.917 61.300 0.047 0.000 1.365 48 I CB 1.753 39.759 38.000 0.011 0.000 1.427 48 I HN 0.100 nan 8.210 nan 0.000 0.583 49 V N 6.623 126.619 119.914 0.137 0.000 2.304 49 V HA 0.145 4.265 4.120 0.000 0.000 0.269 49 V C 0.662 176.846 176.094 0.150 0.000 1.036 49 V CA -0.032 62.406 62.300 0.229 0.000 0.840 49 V CB 0.799 32.814 31.823 0.320 0.000 1.036 49 V HN 0.593 nan 8.190 nan 0.000 0.466 50 I N 5.821 126.460 120.570 0.114 0.000 2.928 50 I HA 0.241 4.411 4.170 0.000 0.000 0.266 50 I C 1.067 177.146 176.117 -0.064 0.000 1.234 50 I CA 0.835 62.132 61.300 -0.005 0.000 1.483 50 I CB -0.284 37.707 38.000 -0.016 0.000 1.097 50 I HN 0.675 nan 8.210 nan 0.000 0.455 51 R N 0.487 121.025 120.500 0.065 0.000 2.634 51 R HA 0.350 4.690 4.340 0.000 0.000 0.263 51 R C -2.136 174.267 176.300 0.172 0.000 1.060 51 R CA -0.498 55.638 56.100 0.059 0.000 0.898 51 R CB 0.891 31.217 30.300 0.044 0.000 1.253 51 R HN -0.015 nan 8.270 nan 0.000 0.461 52 I N 5.379 126.025 120.570 0.127 0.000 2.542 52 I HA 0.295 4.465 4.170 0.000 0.000 0.278 52 I C -0.005 176.168 176.117 0.093 0.000 1.069 52 I CA -0.838 60.549 61.300 0.144 0.000 1.100 52 I CB 1.548 39.580 38.000 0.053 0.000 1.204 52 I HN 0.526 nan 8.210 nan 0.000 0.470 53 R N 5.507 126.071 120.500 0.107 0.000 2.308 53 R HA 0.655 4.995 4.340 0.000 0.000 0.305 53 R C -0.789 175.551 176.300 0.067 0.000 1.053 53 R CA -0.639 55.506 56.100 0.076 0.000 0.957 53 R CB 1.211 31.552 30.300 0.070 0.000 1.022 53 R HN 0.495 nan 8.270 nan 0.000 0.461 54 R N 1.858 122.386 120.500 0.047 0.000 2.532 54 R HA 0.230 4.570 4.340 0.000 0.000 0.295 54 R C -0.485 175.837 176.300 0.036 0.000 0.968 54 R CA -0.776 55.350 56.100 0.044 0.000 0.916 54 R CB 1.400 31.718 30.300 0.030 0.000 1.124 54 R HN 0.813 nan 8.270 nan 0.000 0.463 55 N N 0.728 119.452 118.700 0.040 0.000 2.570 55 N HA 0.120 4.860 4.740 0.000 0.000 0.261 55 N C 0.152 175.692 175.510 0.050 0.000 1.540 55 N CA 0.669 53.737 53.050 0.030 0.000 0.959 55 N CB 0.637 39.126 38.487 0.004 0.000 1.449 55 N HN 0.844 nan 8.380 nan 0.000 0.519 56 G N 1.326 110.170 108.800 0.073 0.000 2.634 56 G HA2 -0.384 3.576 3.960 0.000 0.000 0.318 56 G HA3 -0.384 3.576 3.960 0.000 0.000 0.318 56 G C 0.255 175.260 174.900 0.176 0.000 1.207 56 G CA 0.330 45.497 45.100 0.112 0.000 0.987 56 G HN 0.480 nan 8.290 nan 0.000 0.547 57 F N 3.442 123.381 119.950 -0.018 0.000 2.485 57 F HA 0.306 4.833 4.527 0.000 0.000 0.327 57 F C 1.502 177.253 175.800 -0.080 0.000 1.203 57 F CA 0.793 58.726 58.000 -0.111 0.000 1.295 57 F CB 0.273 39.204 39.000 -0.115 0.000 1.191 57 F HN 1.274 nan 8.300 nan 0.000 0.588 58 N N 0.948 119.199 118.700 -0.748 0.000 2.699 58 N HA -0.270 4.470 4.740 0.000 0.000 0.256 58 N C -0.894 174.528 175.510 -0.146 0.000 0.993 58 N CA 1.168 53.870 53.050 -0.579 0.000 0.759 58 N CB -2.266 35.737 38.487 -0.806 0.000 0.906 58 N HN 0.695 nan 8.380 nan 0.000 0.541 59 T N -0.195 114.387 114.554 0.047 0.000 2.770 59 T HA 0.538 4.888 4.350 0.000 0.000 0.297 59 T C 0.303 175.111 174.700 0.179 0.000 0.997 59 T CA 0.108 62.267 62.100 0.098 0.000 0.949 59 T CB 0.307 69.248 68.868 0.122 0.000 0.941 59 T HN 0.520 nan 8.240 nan 0.000 0.457 60 T N 2.800 117.438 114.554 0.139 0.000 2.902 60 T HA 0.759 5.109 4.350 0.000 0.000 0.280 60 T C -0.314 174.560 174.700 0.289 0.000 0.992 60 T CA -0.824 61.386 62.100 0.184 0.000 1.015 60 T CB 0.819 69.715 68.868 0.046 0.000 1.044 60 T HN 0.637 nan 8.240 nan 0.000 0.520 61 F N -1.089 118.967 119.950 0.176 0.000 2.591 61 F HA 0.713 5.240 4.527 0.000 0.000 0.309 61 F C -0.501 175.422 175.800 0.206 0.000 1.098 61 F CA -1.088 57.038 58.000 0.210 0.000 0.937 61 F CB 1.536 40.739 39.000 0.339 0.000 1.250 61 F HN 0.840 nan 8.300 nan 0.000 0.447 62 T N 0.872 115.537 114.554 0.186 0.000 2.829 62 T HA 0.774 5.124 4.350 0.000 0.000 0.280 62 T C -1.047 173.783 174.700 0.216 0.000 0.999 62 T CA -0.754 61.373 62.100 0.046 0.000 0.983 62 T CB 1.482 70.372 68.868 0.036 0.000 0.968 62 T HN 0.683 nan 8.240 nan 0.000 0.446 63 V N 2.879 122.918 119.914 0.208 0.000 2.513 63 V HA 0.761 4.881 4.120 0.000 0.000 0.299 63 V C 0.017 176.330 176.094 0.366 0.000 1.035 63 V CA -0.983 61.544 62.300 0.379 0.000 0.889 63 V CB 1.606 33.820 31.823 0.651 0.000 0.988 63 V HN 1.005 nan 8.190 nan 0.000 0.440 64 R N 3.717 124.361 120.500 0.240 0.000 2.439 64 R HA 0.738 5.078 4.340 0.000 0.000 0.310 64 R C -1.133 175.193 176.300 0.044 0.000 0.955 64 R CA -0.604 55.586 56.100 0.150 0.000 0.853 64 R CB 1.296 31.645 30.300 0.082 0.000 1.171 64 R HN 0.638 nan 8.270 nan 0.000 0.449 65 K N 3.057 123.446 120.400 -0.018 0.000 2.525 65 K HA 0.372 4.692 4.320 0.000 0.000 0.254 65 K C -1.629 174.911 176.600 -0.099 0.000 0.934 65 K CA -0.721 55.488 56.287 -0.131 0.000 0.802 65 K CB 1.997 34.300 32.500 -0.329 0.000 1.295 65 K HN 0.341 nan 8.250 nan 0.000 0.433 66 V N 2.989 122.852 119.914 -0.085 0.000 2.421 66 V HA 0.213 4.333 4.120 0.000 0.000 0.271 66 V C 0.066 176.107 176.094 -0.087 0.000 1.031 66 V CA -0.260 62.006 62.300 -0.057 0.000 1.032 66 V CB 0.771 32.565 31.823 -0.048 0.000 1.009 66 V HN 0.713 nan 8.190 nan 0.000 0.477 67 S N 5.263 120.939 115.700 -0.041 0.000 2.420 67 S HA 0.577 5.047 4.470 0.000 0.000 0.313 67 S C -0.216 174.428 174.600 0.073 0.000 1.079 67 S CA -0.287 57.889 58.200 -0.040 0.000 1.104 67 S CB -0.278 62.951 63.200 0.048 0.000 0.969 67 S HN 0.629 nan 8.310 nan 0.000 0.471 68 Y N 2.272 122.560 120.300 -0.020 0.000 2.885 68 Y HA -0.412 4.138 4.550 0.000 0.000 0.466 68 Y C 1.983 177.877 175.900 -0.010 0.000 1.189 68 Y CA 1.546 59.639 58.100 -0.012 0.000 2.539 68 Y CB -1.577 36.880 38.460 -0.006 0.000 1.224 68 Y HN 0.683 nan 8.280 nan 0.000 0.631 69 G N 0.107 109.038 108.800 0.219 0.000 2.545 69 G HA2 -0.057 3.903 3.960 0.000 0.000 0.217 69 G HA3 -0.057 3.903 3.960 0.000 0.000 0.217 69 G C 0.251 175.192 174.900 0.069 0.000 1.218 69 G CA 1.809 46.971 45.100 0.104 0.000 0.787 69 G HN 0.555 nan 8.290 nan 0.000 0.571 70 V N 1.135 121.094 119.914 0.074 0.000 2.732 70 V HA 0.593 4.713 4.120 0.000 0.000 0.297 70 V C 1.172 177.292 176.094 0.044 0.000 1.060 70 V CA -0.562 61.769 62.300 0.051 0.000 1.038 70 V CB 0.915 32.769 31.823 0.050 0.000 1.003 70 V HN 0.375 nan 8.190 nan 0.000 0.481 71 G N 2.022 110.840 108.800 0.030 0.000 2.599 71 G HA2 0.527 4.487 3.960 0.000 0.000 0.264 71 G HA3 0.527 4.487 3.960 0.000 0.000 0.264 71 G C -0.931 173.998 174.900 0.049 0.000 1.200 71 G CA -0.353 44.761 45.100 0.024 0.000 0.896 71 G HN 0.713 nan 8.290 nan 0.000 0.536 72 V N 0.670 120.626 119.914 0.070 0.000 2.737 72 V HA 0.233 4.353 4.120 0.000 0.000 0.298 72 V C -0.590 175.618 176.094 0.191 0.000 1.163 72 V CA -0.755 61.620 62.300 0.125 0.000 0.925 72 V CB 1.786 33.716 31.823 0.178 0.000 1.037 72 V HN 0.878 nan 8.190 nan 0.000 0.433 73 E N 4.037 124.313 120.200 0.126 0.000 2.231 73 E HA 0.611 4.961 4.350 0.000 0.000 0.277 73 E C -0.616 175.983 176.600 -0.001 0.000 0.999 73 E CA -0.820 55.646 56.400 0.109 0.000 0.827 73 E CB 1.787 31.524 29.700 0.061 0.000 1.101 73 E HN 0.303 nan 8.360 nan 0.000 0.393 74 R N 2.520 122.952 120.500 -0.113 0.000 2.621 74 R HA 0.472 4.812 4.340 0.000 0.000 0.292 74 R C -0.981 174.925 176.300 -0.658 0.000 0.969 74 R CA -0.707 55.060 56.100 -0.555 0.000 0.887 74 R CB 1.239 30.840 30.300 -1.165 0.000 1.180 74 R HN 0.565 nan 8.270 nan 0.000 0.450 75 I N 4.468 124.601 120.570 -0.729 0.000 2.330 75 I HA 0.343 4.513 4.170 0.000 0.000 0.289 75 I C -0.543 175.090 176.117 -0.808 0.000 1.001 75 I CA -0.419 60.525 61.300 -0.593 0.000 1.193 75 I CB 0.856 38.670 38.000 -0.309 0.000 1.345 75 I HN 0.327 nan 8.210 nan 0.000 0.461 76 F N 7.072 126.687 119.950 -0.558 0.000 2.482 76 F HA 0.363 4.890 4.527 0.000 0.000 0.331 76 F C -1.630 173.941 175.800 -0.381 0.000 1.115 76 F CA -1.764 55.872 58.000 -0.606 0.000 0.955 76 F CB 1.649 40.000 39.000 -1.082 0.000 1.136 76 F HN 0.290 nan 8.300 nan 0.000 0.452 77 P HA -0.160 nan 4.420 nan 0.000 0.216 77 P C 0.868 178.352 177.300 0.307 0.000 1.150 77 P CA 1.655 64.831 63.100 0.127 0.000 0.843 77 P CB 0.430 32.195 31.700 0.109 0.000 0.787 78 L N -5.224 116.236 121.223 0.394 0.000 4.461 78 L HA -0.196 4.144 4.340 0.000 0.000 0.399 78 L C -0.898 176.043 176.870 0.119 0.000 0.913 78 L CA 0.291 55.399 54.840 0.446 0.000 1.652 78 L CB -1.415 40.933 42.059 0.483 0.000 1.831 78 L HN 0.250 nan 8.230 nan 0.000 0.559 79 H N -2.754 116.435 119.070 0.199 0.000 3.014 79 H HA 0.568 5.124 4.556 0.000 0.000 0.337 79 H C 0.481 175.877 175.328 0.115 0.000 1.320 79 H CA 0.410 56.570 56.048 0.187 0.000 1.128 79 H CB 1.475 31.437 29.762 0.333 0.000 1.862 79 H HN 0.000 nan 8.280 nan 0.000 0.536 80 S N 0.104 115.939 115.700 0.226 0.000 1.577 80 S HA -0.175 4.295 4.470 0.000 0.000 0.240 80 S C -1.551 173.057 174.600 0.014 0.000 0.755 80 S CA 1.581 59.860 58.200 0.131 0.000 1.398 80 S CB -1.877 61.421 63.200 0.164 0.000 1.552 80 S HN 0.696 nan 8.310 nan 0.000 0.510 81 P HA 0.489 nan 4.420 nan 0.000 0.276 81 P C -1.207 175.841 177.300 -0.420 0.000 1.585 81 P CA -0.092 62.854 63.100 -0.258 0.000 1.162 81 P CB 0.079 31.565 31.700 -0.356 0.000 1.556 82 L N 0.155 121.206 121.223 -0.286 0.000 2.294 82 L HA 0.392 4.732 4.340 0.000 0.000 0.283 82 L C 1.699 178.485 176.870 -0.140 0.000 1.015 82 L CA -0.555 54.123 54.840 -0.270 0.000 0.831 82 L CB 0.261 42.154 42.059 -0.276 0.000 1.217 82 L HN -0.121 nan 8.230 nan 0.000 0.420 83 I N 0.832 121.342 120.570 -0.099 0.000 2.072 83 I HA -0.117 4.053 4.170 0.000 0.000 0.235 83 I C 1.103 177.185 176.117 -0.058 0.000 1.058 83 I CA 0.845 62.111 61.300 -0.056 0.000 1.320 83 I CB -0.161 37.822 38.000 -0.028 0.000 1.047 83 I HN 0.796 nan 8.210 nan 0.000 0.397 84 Q N 0.891 120.653 119.800 -0.064 0.000 2.699 84 Q HA 0.471 4.811 4.340 0.000 0.000 0.240 84 Q C 0.054 175.997 176.000 -0.094 0.000 1.033 84 Q CA -0.946 54.818 55.803 -0.064 0.000 0.938 84 Q CB 1.634 30.343 28.738 -0.049 0.000 1.312 84 Q HN 0.310 nan 8.270 nan 0.000 0.507 85 K N -0.343 119.996 120.400 -0.101 0.000 2.575 85 K HA 0.252 4.572 4.320 0.000 0.000 0.160 85 K C -0.502 175.996 176.600 -0.170 0.000 1.410 85 K CA -0.149 56.047 56.287 -0.152 0.000 1.112 85 K CB 0.549 32.939 32.500 -0.184 0.000 1.247 85 K HN 0.796 nan 8.250 nan 0.000 0.510 86 I N 2.905 123.408 120.570 -0.111 0.000 3.141 86 I HA -0.165 4.005 4.170 0.000 0.000 0.295 86 I C -0.217 175.826 176.117 -0.124 0.000 1.252 86 I CA 0.826 62.067 61.300 -0.098 0.000 1.406 86 I CB 0.458 38.422 38.000 -0.060 0.000 1.333 86 I HN 0.280 nan 8.210 nan 0.000 0.594 87 D N 5.896 126.229 120.400 -0.110 0.000 2.217 87 D HA 0.235 4.875 4.640 0.000 0.000 0.248 87 D C 0.761 177.020 176.300 -0.067 0.000 1.008 87 D CA -0.603 53.330 54.000 -0.113 0.000 0.914 87 D CB 1.189 41.921 40.800 -0.112 0.000 1.182 87 D HN 0.230 nan 8.370 nan 0.000 0.451 88 I N 0.576 121.109 120.570 -0.063 0.000 2.087 88 I HA -0.045 4.125 4.170 0.000 0.000 0.231 88 I C 0.663 176.762 176.117 -0.031 0.000 1.058 88 I CA 0.812 62.086 61.300 -0.044 0.000 1.328 88 I CB -0.489 37.485 38.000 -0.044 0.000 1.079 88 I HN 0.339 nan 8.210 nan 0.000 0.397 89 V N 1.744 121.644 119.914 -0.024 0.000 2.568 89 V HA 0.217 4.337 4.120 0.000 0.000 0.276 89 V C -0.230 175.862 176.094 -0.002 0.000 1.002 89 V CA -0.760 61.532 62.300 -0.013 0.000 0.879 89 V CB 1.024 32.840 31.823 -0.012 0.000 1.040 89 V HN 0.326 nan 8.190 nan 0.000 0.457 90 Q N 4.270 124.072 119.800 0.004 0.000 2.430 90 Q HA 0.089 4.429 4.340 0.000 0.000 0.263 90 Q C 0.537 176.547 176.000 0.017 0.000 1.319 90 Q CA 0.702 56.516 55.803 0.019 0.000 0.926 90 Q CB 0.251 29.004 28.738 0.024 0.000 1.522 90 Q HN 0.624 nan 8.270 nan 0.000 0.506 91 R N -0.521 119.990 120.500 0.018 0.000 3.322 91 R HA 0.498 4.838 4.340 0.000 0.000 0.189 91 R C 1.267 177.582 176.300 0.026 0.000 1.510 91 R CA -0.332 55.778 56.100 0.018 0.000 0.827 91 R CB -0.142 30.166 30.300 0.012 0.000 1.856 91 R HN 0.562 nan 8.270 nan 0.000 0.497 92 G N 1.322 110.139 108.800 0.028 0.000 3.327 92 G HA2 -0.506 3.454 3.960 0.000 0.000 0.227 92 G HA3 -0.506 3.454 3.960 0.000 0.000 0.227 92 G C 0.793 175.719 174.900 0.044 0.000 1.287 92 G CA 2.595 47.719 45.100 0.040 0.000 0.953 92 G HN 0.787 nan 8.290 nan 0.000 0.549 93 R N -1.122 119.400 120.500 0.037 0.000 3.154 93 R HA -0.160 4.180 4.340 0.000 0.000 0.235 93 R C 1.284 177.607 176.300 0.038 0.000 0.808 93 R CA 2.949 59.068 56.100 0.031 0.000 1.801 93 R CB -2.341 27.973 30.300 0.025 0.000 1.411 93 R HN 2.664 nan 8.270 nan 0.000 0.589 94 A N 0.650 123.503 122.820 0.054 0.000 3.424 94 A HA -0.181 4.139 4.320 0.000 0.000 0.648 94 A C 0.573 178.182 177.584 0.043 0.000 0.793 94 A CA 1.227 53.307 52.037 0.073 0.000 0.762 94 A CB -0.300 18.751 19.000 0.085 0.000 3.582 94 A HN 0.575 nan 8.150 nan 0.000 0.543 95 R N 0.457 120.977 120.500 0.033 0.000 2.509 95 R HA 0.147 4.487 4.340 0.000 0.000 0.300 95 R C 0.437 176.734 176.300 -0.004 0.000 0.985 95 R CA 0.932 57.032 56.100 0.001 0.000 1.092 95 R CB 0.169 30.453 30.300 -0.025 0.000 1.237 95 R HN 0.836 nan 8.270 nan 0.000 0.546 96 R N -2.219 118.292 120.500 0.018 0.000 2.643 96 R HA 0.610 4.950 4.340 0.000 0.000 0.269 96 R C 0.178 176.491 176.300 0.023 0.000 1.037 96 R CA -0.347 55.762 56.100 0.015 0.000 0.894 96 R CB 0.921 31.225 30.300 0.006 0.000 1.238 96 R HN -0.176 nan 8.270 nan 0.000 0.459 97 A N 1.478 124.305 122.820 0.013 0.000 1.877 97 A HA -0.038 4.282 4.320 0.000 0.000 0.216 97 A C 0.317 177.886 177.584 -0.026 0.000 1.186 97 A CA 1.318 53.357 52.037 0.004 0.000 0.620 97 A CB -0.190 18.818 19.000 0.012 0.000 0.822 97 A HN 0.447 nan 8.150 nan 0.000 0.443 98 K N 0.345 120.717 120.400 -0.048 0.000 2.293 98 K HA 0.497 4.817 4.320 0.000 0.000 0.267 98 K C -1.159 175.299 176.600 -0.238 0.000 1.010 98 K CA -0.363 55.786 56.287 -0.230 0.000 0.875 98 K CB 1.329 33.778 32.500 -0.085 0.000 1.106 98 K HN 0.228 nan 8.250 nan 0.000 0.450 99 L N 1.676 122.717 121.223 -0.303 0.000 2.784 99 L HA 0.416 4.756 4.340 0.000 0.000 0.241 99 L C 0.048 176.829 176.870 -0.147 0.000 1.352 99 L CA -0.468 54.399 54.840 0.045 0.000 0.911 99 L CB -0.914 41.295 42.059 0.251 0.000 1.227 99 L HN 0.458 nan 8.230 nan 0.000 0.501 100 Y N 0.652 121.054 120.300 0.169 0.000 2.089 100 Y HA -0.231 4.319 4.550 0.000 0.000 0.282 100 Y C 2.398 178.268 175.900 -0.050 0.000 1.139 100 Y CA 2.045 60.173 58.100 0.046 0.000 1.123 100 Y CB -0.858 37.652 38.460 0.084 0.000 0.980 100 Y HN 0.443 nan 8.280 nan 0.000 0.493 101 F N 1.885 121.950 119.950 0.192 0.000 2.046 101 F HA -0.386 4.141 4.527 0.000 0.000 0.280 101 F C 1.488 177.336 175.800 0.080 0.000 1.031 101 F CA 1.287 59.353 58.000 0.110 0.000 1.343 101 F CB -2.075 36.969 39.000 0.074 0.000 1.012 101 F HN 0.189 nan 8.300 nan 0.000 0.487 102 I N -1.050 119.019 120.570 -0.835 0.000 3.518 102 I HA 0.173 4.343 4.170 0.000 0.000 0.305 102 I C 1.570 177.567 176.117 -0.200 0.000 1.204 102 I CA 0.263 61.242 61.300 -0.535 0.000 1.211 102 I CB -0.433 37.179 38.000 -0.647 0.000 1.018 102 I HN 0.250 nan 8.210 nan 0.000 0.500 103 R N 0.626 121.081 120.500 -0.075 0.000 2.064 103 R HA 0.179 4.519 4.340 0.000 0.000 0.210 103 R C 1.799 178.103 176.300 0.006 0.000 1.221 103 R CA 0.481 56.577 56.100 -0.008 0.000 1.055 103 R CB -0.346 29.980 30.300 0.044 0.000 0.946 103 R HN 0.348 nan 8.270 nan 0.000 0.459 104 N N 0.922 119.643 118.700 0.035 0.000 2.417 104 N HA -0.131 4.609 4.740 0.000 0.000 0.187 104 N C 0.023 175.556 175.510 0.040 0.000 1.027 104 N CA 1.098 54.175 53.050 0.045 0.000 0.891 104 N CB 0.330 38.860 38.487 0.071 0.000 0.956 104 N HN 0.191 nan 8.380 nan 0.000 0.442 105 L N 0.810 122.050 121.223 0.029 0.000 2.487 105 L HA 0.100 4.440 4.340 0.000 0.000 0.261 105 L C -0.895 175.974 176.870 -0.001 0.000 1.223 105 L CA -0.270 54.587 54.840 0.027 0.000 0.883 105 L CB 1.148 43.241 42.059 0.057 0.000 1.065 105 L HN -0.096 nan 8.230 nan 0.000 0.488 106 S N 0.450 116.143 115.700 -0.011 0.000 2.422 106 S HA 0.795 5.265 4.470 0.000 0.000 0.308 106 S C -0.474 174.117 174.600 -0.015 0.000 1.097 106 S CA -0.480 57.703 58.200 -0.027 0.000 1.099 106 S CB 1.698 64.880 63.200 -0.029 0.000 0.976 106 S HN 0.660 nan 8.310 nan 0.000 0.471 107 D N 3.306 123.697 120.400 -0.015 0.000 5.166 107 D HA 0.028 4.669 4.640 0.000 0.000 0.345 107 D C 0.861 177.157 176.300 -0.006 0.000 1.851 107 D CA -0.658 53.337 54.000 -0.008 0.000 1.002 107 D CB -0.125 40.676 40.800 0.002 0.000 1.584 107 D HN 0.463 nan 8.370 nan 0.000 0.703 108 R N 0.820 121.321 120.500 0.002 0.000 2.127 108 R HA 0.086 4.426 4.340 0.000 0.000 0.217 108 R C 2.004 178.311 176.300 0.013 0.000 1.074 108 R CA 1.256 57.358 56.100 0.004 0.000 0.991 108 R CB 0.102 30.405 30.300 0.006 0.000 0.895 108 R HN 0.354 nan 8.270 nan 0.000 0.450 109 E N 0.600 120.813 120.200 0.020 0.000 2.058 109 E HA -0.229 4.121 4.350 0.000 0.000 0.194 109 E C 1.934 178.559 176.600 0.042 0.000 0.997 109 E CA 1.750 58.173 56.400 0.038 0.000 0.801 109 E CB -0.122 29.608 29.700 0.050 0.000 0.746 109 E HN 0.347 nan 8.360 nan 0.000 0.450 110 I N 0.937 121.516 120.570 0.015 0.000 2.068 110 I HA -0.382 3.788 4.170 0.000 0.000 0.238 110 I C 2.482 178.606 176.117 0.011 0.000 1.046 110 I CA 1.467 62.762 61.300 -0.008 0.000 1.306 110 I CB -0.457 37.513 38.000 -0.050 0.000 1.023 110 I HN 0.125 nan 8.210 nan 0.000 0.399 111 R N 0.045 120.547 120.500 0.003 0.000 2.204 111 R HA -0.224 4.116 4.340 0.000 0.000 0.253 111 R C 2.172 178.483 176.300 0.019 0.000 1.172 111 R CA 1.256 57.360 56.100 0.006 0.000 0.994 111 R CB -0.493 29.806 30.300 -0.001 0.000 0.874 111 R HN 0.435 nan 8.270 nan 0.000 0.462 112 R N 0.558 121.076 120.500 0.030 0.000 2.362 112 R HA 0.037 4.377 4.340 0.000 0.000 0.227 112 R C 0.741 177.074 176.300 0.055 0.000 0.905 112 R CA 0.239 56.360 56.100 0.035 0.000 1.067 112 R CB 0.418 30.736 30.300 0.031 0.000 1.078 112 R HN -0.133 nan 8.270 nan 0.000 0.516 113 K N -0.052 120.395 120.400 0.079 0.000 2.358 113 K HA 0.265 4.585 4.320 0.000 0.000 0.197 113 K C -0.213 176.461 176.600 0.123 0.000 1.025 113 K CA 0.287 56.651 56.287 0.129 0.000 1.104 113 K CB 0.772 33.418 32.500 0.242 0.000 0.855 113 K HN 0.061 nan 8.250 nan 0.000 0.531 114 L N 1.942 123.209 121.223 0.073 0.000 2.551 114 L HA 0.366 4.706 4.340 0.000 0.000 0.248 114 L C -0.378 176.512 176.870 0.035 0.000 1.509 114 L CA -0.715 54.158 54.840 0.056 0.000 0.842 114 L CB 0.547 42.627 42.059 0.035 0.000 1.087 114 L HN -0.078 nan 8.230 nan 0.000 0.512 115 R N 0.974 121.495 120.500 0.034 0.000 2.822 115 R HA 0.396 4.736 4.340 0.000 0.000 0.277 115 R C 0.496 176.807 176.300 0.018 0.000 1.102 115 R CA -0.248 55.866 56.100 0.023 0.000 1.207 115 R CB 0.610 30.923 30.300 0.021 0.000 1.139 115 R HN 0.386 nan 8.270 nan 0.000 0.557 116 A N 1.702 124.530 122.820 0.013 0.000 2.476 116 A HA -0.038 4.282 4.320 0.000 0.000 0.275 116 A C 0.287 177.877 177.584 0.011 0.000 1.133 116 A CA -0.187 51.856 52.037 0.010 0.000 0.797 116 A CB -0.268 18.736 19.000 0.006 0.000 1.081 116 A HN 0.541 nan 8.150 nan 0.000 0.510 117 D N 3.303 123.711 120.400 0.013 0.000 2.598 117 D HA -0.028 4.612 4.640 0.000 0.000 0.231 117 D C 1.352 177.658 176.300 0.009 0.000 1.127 117 D CA 0.031 54.039 54.000 0.013 0.000 1.126 117 D CB 0.049 40.859 40.800 0.016 0.000 1.124 117 D HN 0.488 nan 8.370 nan 0.000 0.485 118 R N 1.877 122.381 120.500 0.007 0.000 2.196 118 R HA -0.225 4.115 4.340 0.000 0.000 0.234 118 R C 1.976 178.279 176.300 0.004 0.000 1.113 118 R CA 1.010 57.113 56.100 0.005 0.000 0.899 118 R CB -0.785 29.518 30.300 0.004 0.000 0.863 118 R HN 0.378 nan 8.270 nan 0.000 0.430 119 K N 1.065 121.468 120.400 0.004 0.000 2.071 119 K HA -0.224 4.096 4.320 0.000 0.000 0.217 119 K C 2.063 178.665 176.600 0.003 0.000 1.054 119 K CA 1.974 58.263 56.287 0.003 0.000 0.937 119 K CB -0.185 32.317 32.500 0.003 0.000 0.719 119 K HN 0.273 nan 8.250 nan 0.000 0.454 120 R N -0.371 120.132 120.500 0.005 0.000 2.119 120 R HA -0.043 4.297 4.340 0.000 0.000 0.222 120 R C 2.310 178.613 176.300 0.006 0.000 1.088 120 R CA 0.851 56.955 56.100 0.006 0.000 0.984 120 R CB -0.278 30.027 30.300 0.009 0.000 0.884 120 R HN 0.174 nan 8.270 nan 0.000 0.447 121 I N 1.635 122.209 120.570 0.006 0.000 2.928 121 I HA -0.136 4.034 4.170 0.000 0.000 0.266 121 I C 0.993 177.111 176.117 0.002 0.000 1.234 121 I CA 1.320 62.622 61.300 0.004 0.000 1.483 121 I CB -0.105 37.897 38.000 0.003 0.000 1.097 121 I HN 0.045 nan 8.210 nan 0.000 0.455 122 D N 0.067 120.467 120.400 0.001 0.000 2.234 122 D HA -0.139 4.501 4.640 0.000 0.000 0.205 122 D C 1.722 178.021 176.300 -0.000 0.000 0.962 122 D CA 0.760 54.760 54.000 0.000 0.000 0.855 122 D CB -0.090 40.710 40.800 0.000 0.000 0.951 122 D HN 0.555 nan 8.370 nan 0.000 0.500 123 Q N 0.500 120.300 119.800 0.000 0.000 2.436 123 Q HA -0.090 4.250 4.340 0.000 0.000 0.209 123 Q C 0.759 176.758 176.000 -0.001 0.000 0.965 123 Q CA 0.804 56.607 55.803 -0.000 0.000 0.910 123 Q CB 0.101 28.839 28.738 -0.000 0.000 0.980 123 Q HN 0.305 nan 8.270 nan 0.000 0.491 124 D N 0.135 120.535 120.400 -0.000 0.000 2.290 124 D HA -0.008 4.632 4.640 0.000 0.000 0.224 124 D C 1.660 177.958 176.300 -0.003 0.000 0.967 124 D CA 0.219 54.218 54.000 -0.002 0.000 0.893 124 D CB 0.100 40.899 40.800 -0.002 0.000 1.037 124 D HN -0.039 nan 8.370 nan 0.000 0.477 125 R N 0.830 121.328 120.500 -0.003 0.000 2.261 125 R HA -0.025 4.315 4.340 0.000 0.000 0.236 125 R C 1.681 177.979 176.300 -0.003 0.000 1.141 125 R CA 0.919 57.017 56.100 -0.003 0.000 1.001 125 R CB -0.446 29.852 30.300 -0.003 0.000 0.866 125 R HN 0.199 nan 8.270 nan 0.000 0.468 126 A N 0.699 123.518 122.820 -0.003 0.000 2.044 126 A HA 0.274 4.594 4.320 0.000 0.000 0.213 126 A C 1.139 178.722 177.584 -0.003 0.000 1.169 126 A CA 0.485 52.520 52.037 -0.003 0.000 0.724 126 A CB 0.182 19.180 19.000 -0.002 0.000 0.840 126 A HN 0.199 nan 8.150 nan 0.000 0.463 127 A N 1.054 123.872 122.820 -0.003 0.000 2.544 127 A HA 0.506 4.826 4.320 0.000 0.000 0.301 127 A C 0.230 177.812 177.584 -0.004 0.000 1.368 127 A CA 0.390 52.425 52.037 -0.004 0.000 1.045 127 A CB -0.477 18.520 19.000 -0.004 0.000 1.129 127 A HN 0.502 nan 8.150 nan 0.000 0.540 128 E N 0.930 121.127 120.200 -0.004 0.000 2.594 128 E HA 0.056 4.406 4.350 0.000 0.000 0.173 128 E C 0.300 176.897 176.600 -0.004 0.000 0.905 128 E CA -0.505 55.892 56.400 -0.005 0.000 1.344 128 E CB -0.529 29.168 29.700 -0.005 0.000 1.156 128 E HN 0.397 nan 8.360 nan 0.000 0.578 129 R N 2.235 122.732 120.500 -0.004 0.000 3.097 129 R HA 0.351 4.691 4.340 0.000 0.000 0.212 129 R C 0.398 176.696 176.300 -0.004 0.000 1.651 129 R CA 0.640 56.738 56.100 -0.004 0.000 1.134 129 R CB -0.851 29.447 30.300 -0.004 0.000 1.241 129 R HN 0.288 nan 8.270 nan 0.000 0.640 130 A N 3.052 125.869 122.820 -0.004 0.000 2.343 130 A HA 0.339 4.659 4.320 0.000 0.000 0.223 130 A C 1.089 178.670 177.584 -0.004 0.000 1.214 130 A CA 0.240 52.275 52.037 -0.004 0.000 0.900 130 A CB -0.009 18.988 19.000 -0.005 0.000 0.942 130 A HN 0.728 nan 8.150 nan 0.000 0.507 131 A N 1.685 124.502 122.820 -0.004 0.000 2.621 131 A HA -0.116 4.204 4.320 0.000 0.000 0.316 131 A C 0.311 177.893 177.584 -0.003 0.000 1.789 131 A CA 0.717 52.752 52.037 -0.003 0.000 1.345 131 A CB -1.473 17.525 19.000 -0.003 0.000 0.723 131 A HN 0.551 nan 8.150 nan 0.000 0.378 132 K N 0.999 121.397 120.400 -0.003 0.000 2.405 132 K HA -0.051 4.269 4.320 0.000 0.000 0.273 132 K C 0.871 177.469 176.600 -0.003 0.000 1.116 132 K CA 0.456 56.741 56.287 -0.003 0.000 1.155 132 K CB 0.392 32.890 32.500 -0.003 0.000 0.858 132 K HN 0.608 nan 8.250 nan 0.000 0.477 133 E N 2.304 122.502 120.200 -0.003 0.000 2.358 133 E HA -0.122 4.228 4.350 0.000 0.000 0.195 133 E C -0.096 176.502 176.600 -0.003 0.000 1.010 133 E CA 0.642 57.041 56.400 -0.003 0.000 0.856 133 E CB 0.115 29.813 29.700 -0.003 0.000 0.795 133 E HN 0.462 nan 8.360 nan 0.000 0.504 134 E N -0.513 119.685 120.200 -0.003 0.000 2.070 134 E HA 0.408 4.758 4.350 0.000 0.000 0.282 134 E C -0.225 176.374 176.600 -0.002 0.000 1.104 134 E CA 0.395 56.794 56.400 -0.003 0.000 0.876 134 E CB 0.270 29.968 29.700 -0.003 0.000 1.055 134 E HN 0.124 nan 8.360 nan 0.000 0.401 135 A N 3.364 126.183 122.820 -0.002 0.000 2.614 135 A HA -0.065 4.255 4.320 0.000 0.000 0.216 135 A C 0.474 178.057 177.584 -0.002 0.000 2.710 135 A CA 0.497 52.532 52.037 -0.002 0.000 1.666 135 A CB -0.897 18.102 19.000 -0.002 0.000 0.202 135 A HN 0.520 nan 8.150 nan 0.000 0.542 136 Q N 0.054 119.853 119.800 -0.002 0.000 2.795 136 Q HA 0.459 4.799 4.340 0.000 0.000 0.402 136 Q C -1.195 174.803 176.000 -0.002 0.000 0.682 136 Q CA -0.282 55.520 55.803 -0.002 0.000 0.909 136 Q CB 0.134 28.871 28.738 -0.002 0.000 1.569 136 Q HN 0.135 nan 8.270 nan 0.000 0.353 137 K N 0.942 121.340 120.400 -0.002 0.000 2.326 137 K HA 0.198 4.518 4.320 0.000 0.000 0.245 137 K C -0.483 176.116 176.600 -0.002 0.000 1.229 137 K CA 1.173 57.459 56.287 -0.002 0.000 1.238 137 K CB -1.779 30.720 32.500 -0.002 0.000 0.730 137 K HN 0.600 nan 8.250 nan 0.000 0.524 138 A N 0.000 122.819 122.820 -0.002 0.000 2.254 138 A HA 0.000 4.320 4.320 0.000 0.000 0.244 138 A CA 0.000 nan 52.037 nan 0.000 0.836 138 A CB 0.000 19.000 19.000 0.000 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486