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 3bp9_1_S DATA FIRST_RESID 1 DATA SEQUENCE PLRLGGNGQL QYWPFSSSDL YNWKNNNPSF SEDPGKLTAL IESVLTTHQP DATA SEQUENCE TWDDCQQLLG TLLTGEEKQR VLLEARKAVR GNDGRPTQLP NEVDAAFPLE DATA SEQUENCE RPDWDYTTTE GRNHLVLYRQ LLLAGLQNAG RS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.777 177.300 -0.872 0.000 1.155 1 P CA 0.000 62.352 63.100 -1.247 0.000 0.800 1 P CB 0.000 30.337 31.700 -2.272 0.000 0.726 2 L N 0.734 121.700 121.223 -0.427 0.000 2.309 2 L HA 0.888 5.226 4.340 -0.004 0.000 0.261 2 L C -0.049 176.835 176.870 0.022 0.000 1.021 2 L CA -0.786 53.951 54.840 -0.172 0.000 0.823 2 L CB 2.436 44.372 42.059 -0.205 0.000 1.366 2 L HN 0.333 nan 8.230 nan 0.000 0.423 3 R N 0.756 121.301 120.500 0.075 0.000 2.604 3 R HA 0.365 4.702 4.340 -0.004 0.000 0.261 3 R C -1.888 174.441 176.300 0.049 0.000 1.080 3 R CA -0.872 55.297 56.100 0.115 0.000 0.917 3 R CB 1.806 32.238 30.300 0.219 0.000 1.252 3 R HN 0.501 nan 8.270 nan 0.000 0.456 4 L N 3.708 124.951 121.223 0.032 0.000 2.515 4 L HA 0.304 4.642 4.340 -0.004 0.000 0.281 4 L C 0.526 177.407 176.870 0.018 0.000 1.131 4 L CA 0.690 55.545 54.840 0.025 0.000 0.905 4 L CB 0.512 42.583 42.059 0.020 0.000 1.246 4 L HN 0.728 nan 8.230 nan 0.000 0.463 5 G N 3.004 111.820 108.800 0.026 0.000 2.636 5 G HA2 0.287 4.244 3.960 -0.004 0.000 0.246 5 G HA3 0.287 4.244 3.960 -0.004 0.000 0.246 5 G C 0.973 175.880 174.900 0.012 0.000 1.216 5 G CA -0.093 45.018 45.100 0.018 0.000 0.854 5 G HN 0.863 nan 8.290 nan 0.000 0.572 6 G N 0.632 109.434 108.800 0.002 0.000 2.450 6 G HA2 -0.270 3.687 3.960 -0.004 0.000 0.220 6 G HA3 -0.270 3.687 3.960 -0.004 0.000 0.220 6 G C 1.490 176.395 174.900 0.009 0.000 1.130 6 G CA 1.140 46.241 45.100 0.000 0.000 0.760 6 G HN 0.741 nan 8.290 nan 0.000 0.557 7 N N 0.709 119.420 118.700 0.018 0.000 2.571 7 N HA 0.143 4.880 4.740 -0.004 0.000 0.189 7 N C 1.586 177.113 175.510 0.028 0.000 1.154 7 N CA 1.190 54.254 53.050 0.023 0.000 0.907 7 N CB -0.344 38.161 38.487 0.030 0.000 0.977 7 N HN 0.575 nan 8.380 nan 0.000 0.449 8 G N -1.009 107.807 108.800 0.027 0.000 2.225 8 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.254 8 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.254 8 G C -0.296 174.630 174.900 0.043 0.000 0.988 8 G CA 0.085 45.203 45.100 0.030 0.000 0.625 8 G HN 0.454 nan 8.290 nan 0.000 0.527 9 Q N 0.134 119.967 119.800 0.056 0.000 2.256 9 Q HA 0.591 4.928 4.340 -0.004 0.000 0.257 9 Q C 0.432 176.486 176.000 0.090 0.000 0.936 9 Q CA -0.931 54.923 55.803 0.085 0.000 0.903 9 Q CB 1.806 30.605 28.738 0.103 0.000 1.263 9 Q HN 0.268 nan 8.270 nan 0.000 0.440 10 L N 2.385 123.668 121.223 0.099 0.000 2.653 10 L HA -0.169 4.168 4.340 -0.004 0.000 0.288 10 L C 0.587 177.477 176.870 0.034 0.000 1.243 10 L CA 1.384 56.248 54.840 0.040 0.000 0.906 10 L CB -0.140 41.925 42.059 0.010 0.000 1.154 10 L HN 0.551 nan 8.230 nan 0.000 0.498 11 Q N 3.194 122.992 119.800 -0.003 0.000 2.337 11 Q HA 0.281 4.619 4.340 -0.004 0.000 0.270 11 Q C -1.636 174.405 176.000 0.067 0.000 1.043 11 Q CA -0.845 54.996 55.803 0.064 0.000 0.794 11 Q CB 1.419 30.213 28.738 0.094 0.000 1.281 11 Q HN 0.526 nan 8.270 nan 0.000 0.446 12 Y N 4.372 124.652 120.300 -0.034 0.000 2.310 12 Y HA 0.545 5.092 4.550 -0.004 0.000 0.326 12 Y C -1.363 174.652 175.900 0.192 0.000 1.151 12 Y CA -0.261 57.810 58.100 -0.047 0.000 1.195 12 Y CB 0.792 39.231 38.460 -0.035 0.000 1.210 12 Y HN 0.733 nan 8.280 nan 0.000 0.483 13 W N 7.147 127.873 121.300 -0.957 0.000 3.167 13 W HA 0.737 5.394 4.660 -0.004 0.000 0.324 13 W C -3.406 172.529 176.519 -0.974 0.000 1.230 13 W CA -2.660 54.261 57.345 -0.707 0.000 1.184 13 W CB 0.704 29.973 29.460 -0.318 0.000 1.414 13 W HN 0.395 nan 8.180 nan 0.000 0.551 14 P HA 0.240 nan 4.420 nan 0.000 0.278 14 P C -0.544 176.550 177.300 -0.343 0.000 1.238 14 P CA -0.043 62.824 63.100 -0.388 0.000 0.794 14 P CB 0.512 32.217 31.700 0.009 0.000 0.955 15 F N 0.505 120.298 119.950 -0.262 0.000 2.623 15 F HA -0.080 4.445 4.527 -0.003 0.000 0.381 15 F C 1.517 177.277 175.800 -0.066 0.000 1.081 15 F CA 0.446 58.364 58.000 -0.137 0.000 1.293 15 F CB -0.029 38.890 39.000 -0.134 0.000 1.006 15 F HN 0.262 nan 8.300 nan 0.000 0.578 16 S N 1.275 117.080 115.700 0.175 0.000 2.523 16 S HA 0.141 4.608 4.470 -0.004 0.000 0.275 16 S C 1.070 175.619 174.600 -0.084 0.000 1.281 16 S CA -0.400 57.835 58.200 0.059 0.000 1.050 16 S CB 1.483 64.717 63.200 0.056 0.000 0.937 16 S HN 0.786 nan 8.310 nan 0.000 0.492 17 S N 3.761 119.405 115.700 -0.093 0.000 2.378 17 S HA -0.264 4.203 4.470 -0.004 0.000 0.229 17 S C 1.924 176.358 174.600 -0.277 0.000 1.052 17 S CA 1.821 59.875 58.200 -0.244 0.000 1.084 17 S CB -1.574 61.636 63.200 0.017 0.000 0.950 17 S HN 0.713 nan 8.310 nan 0.000 0.440 18 S N 2.169 117.809 115.700 -0.100 0.000 2.381 18 S HA -0.210 4.258 4.470 -0.004 0.000 0.230 18 S C 1.680 176.090 174.600 -0.318 0.000 1.052 18 S CA 1.786 59.920 58.200 -0.110 0.000 1.068 18 S CB -0.868 62.291 63.200 -0.070 0.000 0.918 18 S HN 0.602 nan 8.310 nan 0.000 0.448 19 D N 0.815 120.914 120.400 -0.503 0.000 2.117 19 D HA -0.005 4.633 4.640 -0.004 0.000 0.198 19 D C 1.971 177.337 176.300 -1.558 0.000 0.982 19 D CA 0.711 54.078 54.000 -1.053 0.000 0.828 19 D CB -0.304 39.881 40.800 -1.024 0.000 0.967 19 D HN 0.322 nan 8.370 nan 0.000 0.464 20 L N -0.382 120.217 121.223 -1.040 0.000 2.027 20 L HA -0.166 4.171 4.340 -0.004 0.000 0.206 20 L C 2.466 179.092 176.870 -0.406 0.000 1.074 20 L CA 1.047 55.461 54.840 -0.710 0.000 0.745 20 L CB -0.475 41.159 42.059 -0.708 0.000 0.898 20 L HN 0.108 nan 8.230 nan 0.000 0.433 21 Y N -0.321 119.839 120.300 -0.234 0.000 2.293 21 Y HA -0.181 4.366 4.550 -0.005 0.000 0.291 21 Y C 2.538 178.367 175.900 -0.118 0.000 1.137 21 Y CA 0.430 58.451 58.100 -0.131 0.000 1.202 21 Y CB -0.184 38.214 38.460 -0.104 0.000 0.990 21 Y HN 0.282 nan 8.280 nan 0.000 0.537 22 N N -0.521 118.128 118.700 -0.085 0.000 2.084 22 N HA -0.189 4.549 4.740 -0.004 0.000 0.190 22 N C 1.448 176.980 175.510 0.036 0.000 1.030 22 N CA 1.294 54.302 53.050 -0.069 0.000 0.849 22 N CB -0.642 37.745 38.487 -0.167 0.000 1.012 22 N HN 0.388 nan 8.380 nan 0.000 0.423 23 W N 1.918 123.204 121.300 -0.023 0.000 2.363 23 W HA -0.018 4.639 4.660 -0.005 0.000 0.296 23 W C 2.271 178.779 176.519 -0.019 0.000 1.212 23 W CA 0.485 57.805 57.345 -0.042 0.000 1.260 23 W CB -0.891 28.505 29.460 -0.108 0.000 1.131 23 W HN 0.207 nan 8.180 nan 0.000 0.530 24 K N 0.378 120.900 120.400 0.202 0.000 2.025 24 K HA -0.176 4.142 4.320 -0.004 0.000 0.207 24 K C 1.713 178.380 176.600 0.111 0.000 1.049 24 K CA 1.705 58.077 56.287 0.142 0.000 0.933 24 K CB -0.183 32.406 32.500 0.148 0.000 0.714 24 K HN -0.080 nan 8.250 nan 0.000 0.438 25 N N 0.970 119.730 118.700 0.101 0.000 2.188 25 N HA -0.106 4.631 4.740 -0.004 0.000 0.184 25 N C 0.898 176.449 175.510 0.068 0.000 1.018 25 N CA 1.025 54.117 53.050 0.069 0.000 0.858 25 N CB -0.306 38.211 38.487 0.050 0.000 0.989 25 N HN 0.288 nan 8.380 nan 0.000 0.426 26 N N 0.685 119.438 118.700 0.089 0.000 2.449 26 N HA 0.050 4.788 4.740 -0.004 0.000 0.191 26 N C -0.540 175.017 175.510 0.078 0.000 1.161 26 N CA 0.247 53.346 53.050 0.081 0.000 0.863 26 N CB 0.244 38.790 38.487 0.098 0.000 0.980 26 N HN 0.261 nan 8.380 nan 0.000 0.458 27 N N 0.737 119.485 118.700 0.080 0.000 2.321 27 N HA 0.416 5.154 4.740 -0.004 0.000 0.290 27 N C -2.719 172.827 175.510 0.059 0.000 1.212 27 N CA -1.003 52.088 53.050 0.067 0.000 0.767 27 N CB 2.392 40.924 38.487 0.075 0.000 1.494 27 N HN -0.093 nan 8.380 nan 0.000 0.479 28 P HA 0.159 nan 4.420 nan 0.000 0.278 28 P C -0.067 177.268 177.300 0.058 0.000 1.266 28 P CA -0.359 62.766 63.100 0.041 0.000 0.807 28 P CB 0.387 32.101 31.700 0.023 0.000 1.094 29 S N 0.229 115.962 115.700 0.056 0.000 2.569 29 S HA -0.054 4.414 4.470 -0.004 0.000 0.274 29 S C 1.037 175.707 174.600 0.116 0.000 1.353 29 S CA -0.264 57.987 58.200 0.086 0.000 1.023 29 S CB -0.367 62.873 63.200 0.067 0.000 0.876 29 S HN 0.385 nan 8.310 nan 0.000 0.540 30 F N 2.442 122.389 119.950 -0.006 0.000 2.102 30 F HA -0.044 4.483 4.527 -0.001 0.000 0.298 30 F C 2.574 178.367 175.800 -0.013 0.000 1.105 30 F CA 2.089 60.081 58.000 -0.014 0.000 1.239 30 F CB -1.116 37.873 39.000 -0.017 0.000 0.991 30 F HN 0.673 nan 8.300 nan 0.000 0.474 31 S N -0.214 115.463 115.700 -0.038 0.000 2.370 31 S HA -0.290 4.177 4.470 -0.004 0.000 0.226 31 S C 1.993 176.505 174.600 -0.147 0.000 1.033 31 S CA 1.629 59.746 58.200 -0.138 0.000 1.011 31 S CB -0.506 62.683 63.200 -0.019 0.000 0.852 31 S HN 0.607 nan 8.310 nan 0.000 0.457 32 E N 0.379 120.533 120.200 -0.077 0.000 2.150 32 E HA -0.128 4.220 4.350 -0.004 0.000 0.193 32 E C -0.225 176.325 176.600 -0.084 0.000 0.985 32 E CA 1.000 57.363 56.400 -0.062 0.000 0.814 32 E CB 0.330 30.017 29.700 -0.023 0.000 0.752 32 E HN 0.206 nan 8.360 nan 0.000 0.466 33 D N -1.553 118.783 120.400 -0.107 0.000 2.362 33 D HA 0.106 4.743 4.640 -0.004 0.000 0.232 33 D C -2.371 173.850 176.300 -0.132 0.000 1.329 33 D CA -1.378 52.559 54.000 -0.105 0.000 0.944 33 D CB 1.310 42.082 40.800 -0.046 0.000 1.471 33 D HN -0.133 nan 8.370 nan 0.000 0.533 34 P HA 0.083 nan 4.420 nan 0.000 0.221 34 P C 1.504 178.785 177.300 -0.033 0.000 1.150 34 P CA 0.644 63.513 63.100 -0.385 0.000 0.800 34 P CB 0.351 31.593 31.700 -0.764 0.000 0.787 35 G N 0.529 109.300 108.800 -0.049 0.000 2.450 35 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.220 35 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.220 35 G C 1.527 176.439 174.900 0.020 0.000 1.130 35 G CA 0.797 45.894 45.100 -0.004 0.000 0.760 35 G HN 0.205 nan 8.290 nan 0.000 0.557 36 K N 0.336 120.750 120.400 0.023 0.000 1.995 36 K HA 0.179 4.496 4.320 -0.004 0.000 0.207 36 K C 2.497 179.115 176.600 0.031 0.000 1.041 36 K CA 0.353 56.654 56.287 0.023 0.000 0.942 36 K CB -1.049 31.465 32.500 0.023 0.000 0.731 36 K HN 0.298 nan 8.250 nan 0.000 0.439 37 L N 1.762 123.029 121.223 0.075 0.000 2.265 37 L HA -0.146 4.192 4.340 -0.004 0.000 0.215 37 L C 2.238 179.128 176.870 0.035 0.000 1.117 37 L CA 1.015 55.890 54.840 0.058 0.000 0.782 37 L CB -0.754 41.382 42.059 0.128 0.000 0.914 37 L HN 0.263 nan 8.230 nan 0.000 0.441 38 T N -0.179 114.440 114.554 0.108 0.000 2.701 38 T HA -0.128 4.220 4.350 -0.004 0.000 0.263 38 T C 2.103 176.797 174.700 -0.010 0.000 1.040 38 T CA 1.216 63.355 62.100 0.065 0.000 1.147 38 T CB -0.251 68.693 68.868 0.127 0.000 0.865 38 T HN 0.439 nan 8.240 nan 0.000 0.426 39 A N 1.285 124.100 122.820 -0.008 0.000 1.917 39 A HA -0.074 4.243 4.320 -0.004 0.000 0.219 39 A C 2.308 179.846 177.584 -0.077 0.000 1.182 39 A CA 1.616 53.634 52.037 -0.032 0.000 0.633 39 A CB -0.997 17.991 19.000 -0.020 0.000 0.819 39 A HN 0.469 nan 8.150 nan 0.000 0.448 40 L N -0.448 120.709 121.223 -0.109 0.000 1.976 40 L HA -0.146 4.192 4.340 -0.004 0.000 0.209 40 L C 2.435 179.127 176.870 -0.297 0.000 1.071 40 L CA 1.864 56.572 54.840 -0.219 0.000 0.746 40 L CB -0.291 41.617 42.059 -0.251 0.000 0.890 40 L HN 0.440 nan 8.230 nan 0.000 0.432 41 I N -0.036 120.378 120.570 -0.260 0.000 2.194 41 I HA -0.372 3.796 4.170 -0.004 0.000 0.246 41 I C 2.572 178.587 176.117 -0.169 0.000 1.093 41 I CA 1.933 63.080 61.300 -0.256 0.000 1.355 41 I CB -0.431 37.454 38.000 -0.192 0.000 1.046 41 I HN 0.494 nan 8.210 nan 0.000 0.413 42 E N 0.496 120.630 120.200 -0.109 0.000 2.085 42 E HA -0.283 4.064 4.350 -0.004 0.000 0.194 42 E C 2.254 178.823 176.600 -0.052 0.000 0.994 42 E CA 1.779 58.144 56.400 -0.060 0.000 0.801 42 E CB -0.050 29.628 29.700 -0.037 0.000 0.743 42 E HN 0.410 nan 8.360 nan 0.000 0.453 43 S N -0.400 115.254 115.700 -0.076 0.000 2.345 43 S HA -0.121 4.347 4.470 -0.004 0.000 0.220 43 S C 2.120 176.698 174.600 -0.036 0.000 1.031 43 S CA 1.348 59.519 58.200 -0.048 0.000 0.996 43 S CB -0.426 62.739 63.200 -0.059 0.000 0.882 43 S HN 0.243 nan 8.310 nan 0.000 0.445 44 V N 2.216 122.040 119.914 -0.150 0.000 2.469 44 V HA -0.142 3.975 4.120 -0.004 0.000 0.251 44 V C 2.420 178.533 176.094 0.032 0.000 1.064 44 V CA 1.765 63.988 62.300 -0.127 0.000 1.066 44 V CB -0.728 30.754 31.823 -0.570 0.000 0.667 44 V HN 0.516 nan 8.190 nan 0.000 0.461 45 L N -0.556 120.664 121.223 -0.005 0.000 2.131 45 L HA -0.170 4.168 4.340 -0.004 0.000 0.210 45 L C 2.421 179.333 176.870 0.070 0.000 1.092 45 L CA 1.914 56.782 54.840 0.047 0.000 0.759 45 L CB -0.741 41.335 42.059 0.029 0.000 0.903 45 L HN 0.416 nan 8.230 nan 0.000 0.435 46 T N -2.173 112.417 114.554 0.060 0.000 2.901 46 T HA -0.102 4.246 4.350 -0.004 0.000 0.252 46 T C 1.905 176.650 174.700 0.073 0.000 1.035 46 T CA 1.462 63.597 62.100 0.058 0.000 1.142 46 T CB -0.257 68.635 68.868 0.041 0.000 0.869 46 T HN 0.454 nan 8.240 nan 0.000 0.442 47 T N -0.082 114.539 114.554 0.111 0.000 2.951 47 T HA -0.073 4.274 4.350 -0.004 0.000 0.268 47 T C 1.419 176.127 174.700 0.013 0.000 1.073 47 T CA 1.080 63.234 62.100 0.090 0.000 1.134 47 T CB -0.379 68.571 68.868 0.136 0.000 0.884 47 T HN 0.427 nan 8.240 nan 0.000 0.479 48 H N 0.313 119.416 119.070 0.055 0.000 2.652 48 H HA 0.432 4.986 4.556 -0.004 0.000 0.274 48 H C 0.551 175.801 175.328 -0.129 0.000 1.021 48 H CA -0.386 55.651 56.048 -0.019 0.000 1.187 48 H CB 0.090 29.889 29.762 0.062 0.000 1.505 48 H HN 0.313 nan 8.280 nan 0.000 0.530 49 Q N 1.254 121.079 119.800 0.042 0.000 2.402 49 Q HA -0.138 4.199 4.340 -0.004 0.000 0.356 49 Q C -2.308 173.680 176.000 -0.020 0.000 1.344 49 Q CA -0.239 55.572 55.803 0.013 0.000 1.062 49 Q CB -0.490 28.243 28.738 -0.009 0.000 1.268 49 Q HN 0.407 nan 8.270 nan 0.000 0.383 50 P HA -0.030 nan 4.420 nan 0.000 0.268 50 P C 0.336 177.688 177.300 0.088 0.000 1.205 50 P CA 0.298 63.405 63.100 0.012 0.000 0.771 50 P CB 0.691 32.475 31.700 0.140 0.000 0.858 51 T N -0.654 113.965 114.554 0.107 0.000 2.698 51 T HA 0.001 4.349 4.350 -0.004 0.000 0.295 51 T C 0.953 175.754 174.700 0.169 0.000 1.007 51 T CA -0.382 61.825 62.100 0.179 0.000 0.980 51 T CB 0.089 69.070 68.868 0.188 0.000 1.036 51 T HN 0.531 nan 8.240 nan 0.000 0.526 52 W N 0.650 121.913 121.300 -0.062 0.000 2.358 52 W HA -0.068 4.590 4.660 -0.003 0.000 0.303 52 W C 1.878 178.315 176.519 -0.137 0.000 1.208 52 W CA 1.698 58.881 57.345 -0.269 0.000 1.274 52 W CB -0.377 28.754 29.460 -0.548 0.000 1.138 52 W HN 0.752 nan 8.180 nan 0.000 0.515 53 D N 0.335 120.864 120.400 0.214 0.000 2.117 53 D HA -0.214 4.424 4.640 -0.004 0.000 0.197 53 D C 1.523 177.812 176.300 -0.018 0.000 0.987 53 D CA 1.885 55.915 54.000 0.049 0.000 0.829 53 D CB -0.520 40.377 40.800 0.161 0.000 0.961 53 D HN 0.213 nan 8.370 nan 0.000 0.460 54 D N 0.325 120.781 120.400 0.093 0.000 2.149 54 D HA -0.120 4.517 4.640 -0.004 0.000 0.198 54 D C 2.145 178.568 176.300 0.205 0.000 0.990 54 D CA 0.567 54.687 54.000 0.201 0.000 0.839 54 D CB -0.434 40.429 40.800 0.105 0.000 0.948 54 D HN 0.245 nan 8.370 nan 0.000 0.460 55 C N 0.892 120.217 119.300 0.041 0.000 2.448 55 C HA -0.017 4.440 4.460 -0.004 0.000 0.280 55 C C 2.445 177.349 174.990 -0.142 0.000 1.398 55 C CA 0.066 59.080 59.018 -0.007 0.000 1.774 55 C CB -0.484 27.289 27.740 0.055 0.000 1.888 55 C HN 0.329 nan 8.230 nan 0.000 0.519 56 Q N 0.744 120.372 119.800 -0.287 0.000 2.172 56 Q HA -0.121 4.217 4.340 -0.004 0.000 0.200 56 Q C 2.040 177.953 176.000 -0.146 0.000 0.964 56 Q CA 1.233 56.857 55.803 -0.298 0.000 0.855 56 Q CB -0.409 28.062 28.738 -0.446 0.000 0.918 56 Q HN 0.738 nan 8.270 nan 0.000 0.444 57 Q N 0.283 120.036 119.800 -0.078 0.000 1.990 57 Q HA -0.042 4.296 4.340 -0.004 0.000 0.200 57 Q C 2.338 178.260 176.000 -0.129 0.000 0.980 57 Q CA 0.729 56.495 55.803 -0.061 0.000 0.832 57 Q CB -0.112 28.645 28.738 0.032 0.000 0.897 57 Q HN 0.274 nan 8.270 nan 0.000 0.427 58 L N 0.591 121.724 121.223 -0.150 0.000 1.991 58 L HA -0.298 4.040 4.340 -0.004 0.000 0.221 58 L C 2.431 179.215 176.870 -0.144 0.000 1.079 58 L CA 1.491 56.215 54.840 -0.194 0.000 0.778 58 L CB -0.558 41.401 42.059 -0.167 0.000 0.893 58 L HN 0.343 nan 8.230 nan 0.000 0.437 59 L N -0.976 120.171 121.223 -0.128 0.000 2.046 59 L HA -0.144 4.193 4.340 -0.004 0.000 0.208 59 L C 2.619 179.429 176.870 -0.100 0.000 1.077 59 L CA 1.386 56.150 54.840 -0.127 0.000 0.747 59 L CB -1.130 40.859 42.059 -0.116 0.000 0.896 59 L HN 0.362 nan 8.230 nan 0.000 0.432 60 G N -0.996 107.752 108.800 -0.088 0.000 2.462 60 G HA2 -0.208 3.749 3.960 -0.004 0.000 0.220 60 G HA3 -0.208 3.749 3.960 -0.004 0.000 0.220 60 G C 1.526 176.405 174.900 -0.036 0.000 1.121 60 G CA 1.386 46.453 45.100 -0.056 0.000 0.758 60 G HN 0.333 nan 8.290 nan 0.000 0.559 61 T N 0.703 115.224 114.554 -0.055 0.000 3.004 61 T HA 0.163 4.511 4.350 -0.004 0.000 0.243 61 T C 2.194 176.894 174.700 0.001 0.000 1.020 61 T CA 0.148 62.233 62.100 -0.024 0.000 1.145 61 T CB -0.025 68.781 68.868 -0.104 0.000 0.876 61 T HN 0.120 nan 8.240 nan 0.000 0.449 62 L N 0.556 121.760 121.223 -0.031 0.000 2.509 62 L HA 0.360 4.697 4.340 -0.004 0.000 0.222 62 L C 0.231 177.091 176.870 -0.016 0.000 1.123 62 L CA 0.541 55.374 54.840 -0.012 0.000 0.856 62 L CB -0.311 41.724 42.059 -0.041 0.000 0.985 62 L HN 0.167 nan 8.230 nan 0.000 0.456 63 L N -0.592 120.607 121.223 -0.040 0.000 2.371 63 L HA 0.411 4.749 4.340 -0.004 0.000 0.262 63 L C 0.237 177.106 176.870 -0.003 0.000 1.006 63 L CA -0.671 54.148 54.840 -0.035 0.000 0.818 63 L CB 2.179 44.157 42.059 -0.136 0.000 1.354 63 L HN -0.042 nan 8.230 nan 0.000 0.415 64 T N -2.052 112.518 114.554 0.027 0.000 2.882 64 T HA 0.248 4.595 4.350 -0.004 0.000 0.287 64 T C 1.356 176.067 174.700 0.019 0.000 1.014 64 T CA -0.020 62.097 62.100 0.028 0.000 1.049 64 T CB 1.572 70.466 68.868 0.043 0.000 1.001 64 T HN 0.745 nan 8.240 nan 0.000 0.525 65 G N 1.280 110.090 108.800 0.017 0.000 2.649 65 G HA2 -0.332 3.625 3.960 -0.004 0.000 0.220 65 G HA3 -0.332 3.625 3.960 -0.004 0.000 0.220 65 G C 1.179 176.091 174.900 0.021 0.000 1.189 65 G CA 1.443 46.552 45.100 0.015 0.000 0.777 65 G HN 0.860 nan 8.290 nan 0.000 0.602 66 E N 0.652 120.869 120.200 0.030 0.000 2.070 66 E HA -0.109 4.239 4.350 -0.004 0.000 0.197 66 E C 2.445 179.076 176.600 0.051 0.000 1.004 66 E CA 1.650 58.073 56.400 0.038 0.000 0.805 66 E CB -0.273 29.451 29.700 0.041 0.000 0.744 66 E HN 0.692 nan 8.360 nan 0.000 0.451 67 E N 0.468 120.710 120.200 0.070 0.000 2.047 67 E HA -0.173 4.175 4.350 -0.004 0.000 0.191 67 E C 2.034 178.635 176.600 0.002 0.000 0.987 67 E CA 1.064 57.529 56.400 0.109 0.000 0.799 67 E CB -0.080 29.726 29.700 0.177 0.000 0.752 67 E HN 0.107 nan 8.360 nan 0.000 0.449 68 K N 0.701 121.081 120.400 -0.033 0.000 2.097 68 K HA -0.250 4.068 4.320 -0.004 0.000 0.206 68 K C 2.256 178.841 176.600 -0.024 0.000 1.049 68 K CA 1.359 57.611 56.287 -0.059 0.000 0.933 68 K CB 0.094 32.567 32.500 -0.046 0.000 0.717 68 K HN -0.075 nan 8.250 nan 0.000 0.442 69 Q N 0.841 120.642 119.800 0.002 0.000 2.172 69 Q HA -0.039 4.298 4.340 -0.004 0.000 0.200 69 Q C 1.829 177.834 176.000 0.009 0.000 0.964 69 Q CA 1.352 57.163 55.803 0.014 0.000 0.855 69 Q CB 0.061 28.812 28.738 0.021 0.000 0.918 69 Q HN 0.230 nan 8.270 nan 0.000 0.444 70 R N -1.126 119.384 120.500 0.016 0.000 2.088 70 R HA -0.110 4.227 4.340 -0.004 0.000 0.232 70 R C 2.241 178.533 176.300 -0.013 0.000 1.136 70 R CA 1.717 57.829 56.100 0.020 0.000 0.926 70 R CB -0.756 29.582 30.300 0.063 0.000 0.837 70 R HN 0.120 nan 8.270 nan 0.000 0.429 71 V N 1.477 121.370 119.914 -0.035 0.000 2.282 71 V HA -0.307 3.811 4.120 -0.004 0.000 0.249 71 V C 2.304 178.307 176.094 -0.151 0.000 1.057 71 V CA 1.965 64.204 62.300 -0.102 0.000 1.032 71 V CB -0.513 31.201 31.823 -0.182 0.000 0.645 71 V HN 0.315 nan 8.190 nan 0.000 0.447 72 L N -0.911 120.256 121.223 -0.093 0.000 1.989 72 L HA -0.231 4.106 4.340 -0.004 0.000 0.211 72 L C 2.442 179.223 176.870 -0.148 0.000 1.071 72 L CA 1.756 56.544 54.840 -0.086 0.000 0.749 72 L CB -0.712 41.401 42.059 0.090 0.000 0.890 72 L HN 0.296 nan 8.230 nan 0.000 0.431 73 L N -0.479 120.705 121.223 -0.065 0.000 2.127 73 L HA -0.221 4.116 4.340 -0.004 0.000 0.211 73 L C 2.561 179.376 176.870 -0.092 0.000 1.089 73 L CA 0.984 55.793 54.840 -0.053 0.000 0.757 73 L CB -0.393 41.657 42.059 -0.016 0.000 0.899 73 L HN 0.262 nan 8.230 nan 0.000 0.434 74 E N 0.104 120.235 120.200 -0.115 0.000 2.158 74 E HA -0.098 4.250 4.350 -0.004 0.000 0.191 74 E C 2.157 178.649 176.600 -0.180 0.000 0.982 74 E CA 1.115 57.449 56.400 -0.111 0.000 0.823 74 E CB -0.033 29.623 29.700 -0.075 0.000 0.766 74 E HN 0.358 nan 8.360 nan 0.000 0.468 75 A N 0.504 123.127 122.820 -0.329 0.000 1.898 75 A HA -0.146 4.171 4.320 -0.004 0.000 0.216 75 A C 2.111 179.462 177.584 -0.388 0.000 1.181 75 A CA 1.513 53.248 52.037 -0.502 0.000 0.620 75 A CB -0.355 17.976 19.000 -1.115 0.000 0.819 75 A HN 0.147 nan 8.150 nan 0.000 0.442 76 R N -0.686 119.627 120.500 -0.312 0.000 2.193 76 R HA 0.022 4.359 4.340 -0.004 0.000 0.213 76 R C 1.794 178.067 176.300 -0.045 0.000 1.055 76 R CA 1.084 57.124 56.100 -0.101 0.000 0.995 76 R CB -0.116 30.178 30.300 -0.010 0.000 0.893 76 R HN 0.430 nan 8.270 nan 0.000 0.459 77 K N 0.253 120.613 120.400 -0.066 0.000 2.522 77 K HA 0.075 4.393 4.320 -0.004 0.000 0.194 77 K C 0.814 177.393 176.600 -0.036 0.000 1.026 77 K CA 0.336 56.602 56.287 -0.037 0.000 1.119 77 K CB 0.348 32.826 32.500 -0.037 0.000 0.856 77 K HN 0.144 nan 8.250 nan 0.000 0.513 78 A N -0.150 122.642 122.820 -0.046 0.000 2.074 78 A HA 0.166 4.484 4.320 -0.004 0.000 0.200 78 A C 0.410 177.992 177.584 -0.004 0.000 1.335 78 A CA -0.267 51.750 52.037 -0.034 0.000 0.922 78 A CB 0.342 19.305 19.000 -0.062 0.000 0.972 78 A HN 0.050 nan 8.150 nan 0.000 0.475 79 V N 2.058 121.981 119.914 0.014 0.000 2.902 79 V HA -0.055 4.063 4.120 -0.004 0.000 0.297 79 V C 0.293 176.412 176.094 0.043 0.000 1.230 79 V CA 0.957 63.289 62.300 0.053 0.000 1.344 79 V CB -0.305 31.574 31.823 0.093 0.000 0.889 79 V HN 0.539 nan 8.190 nan 0.000 0.515 80 R N 3.003 123.532 120.500 0.047 0.000 2.621 80 R HA 0.589 4.926 4.340 -0.004 0.000 0.292 80 R C 0.342 176.666 176.300 0.040 0.000 0.969 80 R CA -0.421 55.700 56.100 0.035 0.000 0.887 80 R CB 1.767 32.082 30.300 0.025 0.000 1.180 80 R HN 0.852 nan 8.270 nan 0.000 0.450 81 G N 0.860 109.681 108.800 0.034 0.000 2.631 81 G HA2 -0.094 3.864 3.960 -0.004 0.000 0.271 81 G HA3 -0.094 3.864 3.960 -0.004 0.000 0.271 81 G C 0.831 175.744 174.900 0.023 0.000 1.302 81 G CA -0.581 44.539 45.100 0.032 0.000 1.002 81 G HN 0.842 nan 8.290 nan 0.000 0.519 82 N N 0.217 118.928 118.700 0.018 0.000 2.443 82 N HA -0.143 4.595 4.740 -0.004 0.000 0.184 82 N C 1.000 176.515 175.510 0.008 0.000 1.037 82 N CA 1.476 54.532 53.050 0.010 0.000 0.896 82 N CB -0.157 38.334 38.487 0.007 0.000 0.959 82 N HN 0.608 nan 8.380 nan 0.000 0.442 83 D N -0.558 119.848 120.400 0.010 0.000 2.349 83 D HA 0.076 4.713 4.640 -0.004 0.000 0.224 83 D C 1.371 177.676 176.300 0.008 0.000 1.029 83 D CA 0.677 54.682 54.000 0.008 0.000 0.879 83 D CB -0.269 40.537 40.800 0.009 0.000 0.906 83 D HN 0.391 nan 8.370 nan 0.000 0.528 84 G N -0.305 108.501 108.800 0.009 0.000 2.396 84 G HA2 -0.360 3.597 3.960 -0.004 0.000 0.242 84 G HA3 -0.360 3.597 3.960 -0.004 0.000 0.242 84 G C 0.877 175.782 174.900 0.009 0.000 1.069 84 G CA 0.705 45.810 45.100 0.008 0.000 0.633 84 G HN 0.856 nan 8.290 nan 0.000 0.517 85 R N 1.910 122.416 120.500 0.009 0.000 2.641 85 R HA 0.641 4.978 4.340 -0.004 0.000 0.269 85 R C -1.905 174.403 176.300 0.013 0.000 1.074 85 R CA -0.465 55.641 56.100 0.010 0.000 1.133 85 R CB -0.858 29.447 30.300 0.009 0.000 1.029 85 R HN 0.469 nan 8.270 nan 0.000 0.488 86 P HA 0.141 nan 4.420 nan 0.000 0.282 86 P C -0.405 176.906 177.300 0.019 0.000 1.262 86 P CA -0.001 63.108 63.100 0.015 0.000 0.773 86 P CB 1.207 32.913 31.700 0.010 0.000 0.879 87 T N 2.093 116.662 114.554 0.026 0.000 2.904 87 T HA 0.151 4.499 4.350 -0.004 0.000 0.290 87 T C 0.840 175.559 174.700 0.031 0.000 1.018 87 T CA 0.151 62.269 62.100 0.030 0.000 1.075 87 T CB 0.559 69.450 68.868 0.039 0.000 0.986 87 T HN 0.257 nan 8.240 nan 0.000 0.523 88 Q N 1.616 121.434 119.800 0.030 0.000 2.211 88 Q HA 0.406 4.744 4.340 -0.004 0.000 0.242 88 Q C -0.147 175.875 176.000 0.036 0.000 0.825 88 Q CA -0.091 55.730 55.803 0.031 0.000 0.951 88 Q CB 0.213 28.965 28.738 0.023 0.000 1.130 88 Q HN 0.618 nan 8.270 nan 0.000 0.496 89 L N 2.640 123.885 121.223 0.037 0.000 2.737 89 L HA -0.070 4.267 4.340 -0.004 0.000 0.275 89 L C -1.556 175.342 176.870 0.047 0.000 1.179 89 L CA -0.391 54.472 54.840 0.038 0.000 0.970 89 L CB 0.005 42.086 42.059 0.037 0.000 1.268 89 L HN 0.100 nan 8.230 nan 0.000 0.485 90 P HA -0.265 nan 4.420 nan 0.000 0.219 90 P C 1.034 178.369 177.300 0.060 0.000 1.159 90 P CA 1.609 64.739 63.100 0.050 0.000 0.944 90 P CB 0.121 31.843 31.700 0.038 0.000 0.792 91 N N -1.312 117.420 118.700 0.052 0.000 2.364 91 N HA -0.135 4.603 4.740 -0.004 0.000 0.183 91 N C 1.641 177.200 175.510 0.081 0.000 1.022 91 N CA 0.955 54.039 53.050 0.057 0.000 0.883 91 N CB -0.434 38.080 38.487 0.044 0.000 0.965 91 N HN 0.367 nan 8.380 nan 0.000 0.438 92 E N -0.569 119.680 120.200 0.082 0.000 2.112 92 E HA -0.025 4.322 4.350 -0.004 0.000 0.190 92 E C 1.665 178.345 176.600 0.133 0.000 0.979 92 E CA 0.442 56.902 56.400 0.101 0.000 0.814 92 E CB 0.256 30.003 29.700 0.079 0.000 0.762 92 E HN 0.067 nan 8.360 nan 0.000 0.460 93 V N 1.819 121.806 119.914 0.122 0.000 2.270 93 V HA -0.243 3.875 4.120 -0.004 0.000 0.245 93 V C 1.461 177.672 176.094 0.196 0.000 1.043 93 V CA 2.067 64.458 62.300 0.152 0.000 1.014 93 V CB -0.419 31.474 31.823 0.116 0.000 0.645 93 V HN 0.203 nan 8.190 nan 0.000 0.447 94 D N 0.489 120.978 120.400 0.148 0.000 2.263 94 D HA -0.076 4.561 4.640 -0.004 0.000 0.208 94 D C 2.068 178.451 176.300 0.139 0.000 0.971 94 D CA 1.356 55.435 54.000 0.131 0.000 0.867 94 D CB -0.297 40.545 40.800 0.069 0.000 0.929 94 D HN 0.456 nan 8.370 nan 0.000 0.492 95 A N 0.496 123.420 122.820 0.174 0.000 1.929 95 A HA 0.142 4.459 4.320 -0.004 0.000 0.216 95 A C 2.188 180.000 177.584 0.380 0.000 1.176 95 A CA 1.765 53.942 52.037 0.233 0.000 0.628 95 A CB -0.422 18.713 19.000 0.225 0.000 0.816 95 A HN 0.245 nan 8.150 nan 0.000 0.444 96 A N -1.927 121.118 122.820 0.374 0.000 1.862 96 A HA 0.397 4.714 4.320 -0.004 0.000 0.211 96 A C 0.780 178.736 177.584 0.621 0.000 1.220 96 A CA 0.681 52.990 52.037 0.455 0.000 0.616 96 A CB -0.197 18.997 19.000 0.325 0.000 0.878 96 A HN 0.517 nan 8.150 nan 0.000 0.453 97 F N 2.293 122.477 119.950 0.388 0.000 2.371 97 F HA 0.383 4.908 4.527 -0.004 0.000 0.343 97 F C -2.504 173.524 175.800 0.380 0.000 1.150 97 F CA -2.942 55.333 58.000 0.459 0.000 1.220 97 F CB 1.292 40.424 39.000 0.220 0.000 1.475 97 F HN 0.039 nan 8.300 nan 0.000 0.521 98 P HA 0.034 nan 4.420 nan 0.000 0.271 98 P C 0.778 178.211 177.300 0.221 0.000 1.216 98 P CA 0.138 63.282 63.100 0.072 0.000 0.771 98 P CB 1.541 33.042 31.700 -0.331 0.000 0.864 99 L N 1.214 122.570 121.223 0.222 0.000 2.217 99 L HA -0.041 4.296 4.340 -0.004 0.000 0.211 99 L C 1.580 178.621 176.870 0.284 0.000 1.107 99 L CA 1.155 56.162 54.840 0.277 0.000 0.783 99 L CB -0.267 41.909 42.059 0.194 0.000 0.919 99 L HN 0.513 nan 8.230 nan 0.000 0.442 100 E N 0.183 120.406 120.200 0.039 0.000 2.235 100 E HA 0.225 4.573 4.350 -0.004 0.000 0.265 100 E C -0.423 175.720 176.600 -0.762 0.000 0.940 100 E CA -1.032 55.290 56.400 -0.130 0.000 0.819 100 E CB 1.155 30.776 29.700 -0.131 0.000 1.206 100 E HN -0.039 nan 8.360 nan 0.000 0.409 101 R N 2.315 122.163 120.500 -1.086 0.000 2.513 101 R HA 0.061 4.398 4.340 -0.004 0.000 0.333 101 R C -1.888 173.647 176.300 -1.274 0.000 0.925 101 R CA -0.602 54.412 56.100 -1.809 0.000 1.072 101 R CB 0.045 29.808 30.300 -0.895 0.000 0.914 101 R HN 0.392 nan 8.270 nan 0.000 0.408 102 P HA 0.117 nan 4.420 nan 0.000 0.282 102 P C -1.120 175.598 177.300 -0.971 0.000 1.259 102 P CA -0.524 61.794 63.100 -1.303 0.000 0.826 102 P CB 1.031 31.466 31.700 -2.108 0.000 1.064 103 D N 0.682 120.718 120.400 -0.607 0.000 3.134 103 D HA 0.047 4.684 4.640 -0.004 0.000 0.248 103 D C -0.571 175.671 176.300 -0.097 0.000 1.273 103 D CA -0.499 53.312 54.000 -0.315 0.000 0.904 103 D CB -0.572 40.106 40.800 -0.202 0.000 1.089 103 D HN 0.144 nan 8.370 nan 0.000 0.478 104 W N 1.075 122.237 121.300 -0.231 0.000 2.216 104 W HA 0.288 4.945 4.660 -0.005 0.000 0.326 104 W C 0.508 176.952 176.519 -0.124 0.000 1.319 104 W CA -0.722 56.536 57.345 -0.145 0.000 1.213 104 W CB 0.254 29.633 29.460 -0.136 0.000 1.171 104 W HN 0.099 nan 8.180 nan 0.000 0.557 105 D N 3.044 123.513 120.400 0.116 0.000 2.461 105 D HA 0.053 4.691 4.640 -0.004 0.000 0.240 105 D C 0.706 176.987 176.300 -0.032 0.000 1.094 105 D CA -0.668 53.294 54.000 -0.063 0.000 0.868 105 D CB 0.394 41.153 40.800 -0.069 0.000 1.062 105 D HN 0.291 nan 8.370 nan 0.000 0.530 106 Y N 1.698 122.035 120.300 0.063 0.000 2.403 106 Y HA -0.090 4.457 4.550 -0.004 0.000 0.291 106 Y C 1.940 177.867 175.900 0.045 0.000 1.143 106 Y CA 1.337 59.474 58.100 0.061 0.000 1.257 106 Y CB -1.495 37.010 38.460 0.074 0.000 0.984 106 Y HN 0.278 nan 8.280 nan 0.000 0.550 107 T N -2.100 112.527 114.554 0.121 0.000 2.995 107 T HA -0.033 4.314 4.350 -0.004 0.000 0.269 107 T C 0.964 175.706 174.700 0.070 0.000 1.091 107 T CA 0.715 62.891 62.100 0.127 0.000 1.128 107 T CB -0.999 67.890 68.868 0.035 0.000 0.891 107 T HN 0.561 nan 8.240 nan 0.000 0.492 108 T N -0.620 113.958 114.554 0.040 0.000 2.943 108 T HA 0.441 4.788 4.350 -0.004 0.000 0.284 108 T C 1.321 176.036 174.700 0.024 0.000 1.015 108 T CA -0.015 62.099 62.100 0.023 0.000 1.042 108 T CB 1.682 70.554 68.868 0.006 0.000 1.055 108 T HN 0.140 nan 8.240 nan 0.000 0.500 109 T N -0.321 114.237 114.554 0.006 0.000 2.985 109 T HA -0.068 4.279 4.350 -0.004 0.000 0.266 109 T C 1.517 176.191 174.700 -0.042 0.000 1.076 109 T CA 1.495 63.590 62.100 -0.008 0.000 1.135 109 T CB -0.505 68.356 68.868 -0.011 0.000 0.890 109 T HN 0.874 nan 8.240 nan 0.000 0.480 110 E N 0.251 120.422 120.200 -0.048 0.000 2.216 110 E HA 0.150 4.498 4.350 -0.004 0.000 0.192 110 E C 2.397 178.930 176.600 -0.112 0.000 0.988 110 E CA 0.938 57.279 56.400 -0.099 0.000 0.834 110 E CB -0.936 28.722 29.700 -0.070 0.000 0.772 110 E HN 0.489 nan 8.360 nan 0.000 0.479 111 G N 1.058 109.838 108.800 -0.033 0.000 2.408 111 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.217 111 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.217 111 G C 1.743 176.627 174.900 -0.027 0.000 1.150 111 G CA 0.553 45.650 45.100 -0.005 0.000 0.776 111 G HN 0.122 nan 8.290 nan 0.000 0.542 112 R N 0.086 120.582 120.500 -0.007 0.000 2.090 112 R HA 0.006 4.343 4.340 -0.004 0.000 0.228 112 R C 2.230 178.494 176.300 -0.060 0.000 1.110 112 R CA 1.005 57.109 56.100 0.008 0.000 0.973 112 R CB -0.183 30.136 30.300 0.032 0.000 0.869 112 R HN 0.231 nan 8.270 nan 0.000 0.440 113 N N 0.058 118.685 118.700 -0.122 0.000 2.270 113 N HA -0.123 4.614 4.740 -0.004 0.000 0.181 113 N C 1.556 176.912 175.510 -0.257 0.000 1.016 113 N CA 0.972 53.923 53.050 -0.166 0.000 0.870 113 N CB -0.298 38.079 38.487 -0.184 0.000 0.979 113 N HN 0.285 nan 8.380 nan 0.000 0.431 114 H N 0.720 119.528 119.070 -0.438 0.000 2.321 114 H HA -0.007 4.547 4.556 -0.004 0.000 0.300 114 H C 1.879 176.824 175.328 -0.638 0.000 1.087 114 H CA 0.703 56.254 56.048 -0.829 0.000 1.319 114 H CB -0.190 28.442 29.762 -1.884 0.000 1.379 114 H HN 0.061 nan 8.280 nan 0.000 0.501 115 L N 0.398 121.478 121.223 -0.239 0.000 1.971 115 L HA -0.182 4.156 4.340 -0.004 0.000 0.215 115 L C 2.839 179.792 176.870 0.139 0.000 1.072 115 L CA 1.127 56.009 54.840 0.070 0.000 0.758 115 L CB -1.313 40.823 42.059 0.129 0.000 0.889 115 L HN 0.084 nan 8.230 nan 0.000 0.433 116 V N -0.154 119.794 119.914 0.057 0.000 2.231 116 V HA -0.340 3.778 4.120 -0.004 0.000 0.250 116 V C 2.558 178.706 176.094 0.091 0.000 1.058 116 V CA 1.976 64.313 62.300 0.063 0.000 1.022 116 V CB -0.749 31.083 31.823 0.015 0.000 0.640 116 V HN 0.365 nan 8.190 nan 0.000 0.445 117 L N -0.929 120.332 121.223 0.063 0.000 2.017 117 L HA -0.189 4.149 4.340 -0.004 0.000 0.208 117 L C 2.277 179.280 176.870 0.222 0.000 1.073 117 L CA 2.121 57.023 54.840 0.103 0.000 0.745 117 L CB -0.974 41.123 42.059 0.064 0.000 0.894 117 L HN 0.462 nan 8.230 nan 0.000 0.432 118 Y N 0.379 120.779 120.300 0.167 0.000 2.097 118 Y HA -0.323 4.224 4.550 -0.004 0.000 0.282 118 Y C 2.780 178.858 175.900 0.295 0.000 1.152 118 Y CA 2.177 60.458 58.100 0.301 0.000 1.136 118 Y CB -0.221 38.452 38.460 0.355 0.000 0.975 118 Y HN 0.131 nan 8.280 nan 0.000 0.498 119 R N -0.141 120.567 120.500 0.348 0.000 2.112 119 R HA -0.272 4.066 4.340 -0.004 0.000 0.242 119 R C 2.358 178.719 176.300 0.102 0.000 1.137 119 R CA 2.328 58.548 56.100 0.200 0.000 0.944 119 R CB -0.487 29.920 30.300 0.179 0.000 0.857 119 R HN 0.535 nan 8.270 nan 0.000 0.435 120 Q N 0.158 120.018 119.800 0.100 0.000 2.124 120 Q HA -0.124 4.213 4.340 -0.004 0.000 0.202 120 Q C 2.202 178.225 176.000 0.037 0.000 0.977 120 Q CA 1.130 56.968 55.803 0.058 0.000 0.850 120 Q CB -0.022 28.749 28.738 0.054 0.000 0.901 120 Q HN 0.381 nan 8.270 nan 0.000 0.429 121 L N 0.129 121.394 121.223 0.070 0.000 2.109 121 L HA -0.142 4.196 4.340 -0.004 0.000 0.207 121 L C 2.295 179.094 176.870 -0.117 0.000 1.086 121 L CA 0.552 55.401 54.840 0.016 0.000 0.760 121 L CB -0.229 41.931 42.059 0.167 0.000 0.910 121 L HN 0.286 nan 8.230 nan 0.000 0.437 122 L N -0.274 120.942 121.223 -0.012 0.000 2.027 122 L HA -0.234 4.104 4.340 -0.004 0.000 0.206 122 L C 2.537 179.354 176.870 -0.088 0.000 1.074 122 L CA 1.147 55.950 54.840 -0.062 0.000 0.745 122 L CB -0.082 41.986 42.059 0.016 0.000 0.898 122 L HN 0.217 nan 8.230 nan 0.000 0.433 123 L N 0.272 121.469 121.223 -0.043 0.000 2.079 123 L HA -0.188 4.149 4.340 -0.004 0.000 0.210 123 L C 2.507 179.351 176.870 -0.042 0.000 1.081 123 L CA 2.063 56.880 54.840 -0.037 0.000 0.752 123 L CB -0.751 41.300 42.059 -0.013 0.000 0.896 123 L HN 0.260 nan 8.230 nan 0.000 0.433 124 A N -0.481 122.306 122.820 -0.055 0.000 1.933 124 A HA -0.039 4.278 4.320 -0.004 0.000 0.218 124 A C 2.348 179.884 177.584 -0.080 0.000 1.175 124 A CA 1.457 53.458 52.037 -0.059 0.000 0.628 124 A CB -1.560 17.401 19.000 -0.064 0.000 0.814 124 A HN 0.538 nan 8.150 nan 0.000 0.444 125 G N -0.212 108.503 108.800 -0.142 0.000 2.421 125 G HA2 -0.104 3.853 3.960 -0.004 0.000 0.216 125 G HA3 -0.104 3.853 3.960 -0.004 0.000 0.216 125 G C 1.350 176.209 174.900 -0.068 0.000 1.171 125 G CA 1.102 46.109 45.100 -0.156 0.000 0.775 125 G HN 0.320 nan 8.290 nan 0.000 0.543 126 L N 0.738 121.920 121.223 -0.068 0.000 2.012 126 L HA -0.126 4.212 4.340 -0.004 0.000 0.210 126 L C 3.020 179.983 176.870 0.156 0.000 1.073 126 L CA 1.644 56.491 54.840 0.011 0.000 0.748 126 L CB -1.335 40.701 42.059 -0.038 0.000 0.891 126 L HN 0.361 nan 8.230 nan 0.000 0.431 127 Q N -1.122 118.716 119.800 0.065 0.000 2.079 127 Q HA -0.152 4.186 4.340 -0.004 0.000 0.200 127 Q C 1.915 177.944 176.000 0.048 0.000 0.974 127 Q CA 1.407 57.244 55.803 0.056 0.000 0.840 127 Q CB -0.099 28.649 28.738 0.018 0.000 0.898 127 Q HN 0.508 nan 8.270 nan 0.000 0.430 128 N N 0.147 118.866 118.700 0.031 0.000 2.333 128 N HA 0.011 4.749 4.740 -0.004 0.000 0.178 128 N C 1.517 177.047 175.510 0.032 0.000 1.018 128 N CA 1.061 54.120 53.050 0.014 0.000 0.882 128 N CB -0.165 38.315 38.487 -0.012 0.000 0.984 128 N HN 0.197 nan 8.380 nan 0.000 0.434 129 A N 0.670 123.536 122.820 0.078 0.000 1.972 129 A HA 0.038 4.355 4.320 -0.004 0.000 0.219 129 A C 2.276 179.918 177.584 0.097 0.000 1.169 129 A CA 1.785 53.895 52.037 0.123 0.000 0.635 129 A CB -1.002 18.123 19.000 0.209 0.000 0.810 129 A HN 0.332 nan 8.150 nan 0.000 0.446 130 G N -0.808 108.047 108.800 0.092 0.000 2.434 130 G HA2 -0.071 3.887 3.960 -0.004 0.000 0.214 130 G HA3 -0.071 3.887 3.960 -0.004 0.000 0.214 130 G C 1.815 176.657 174.900 -0.097 0.000 1.202 130 G CA 2.201 47.228 45.100 -0.122 0.000 0.788 130 G HN 0.775 nan 8.290 nan 0.000 0.539 131 R N 0.442 120.918 120.500 -0.041 0.000 2.134 131 R HA 0.051 4.388 4.340 -0.004 0.000 0.248 131 R C 2.269 178.544 176.300 -0.042 0.000 1.143 131 R CA 2.467 58.544 56.100 -0.038 0.000 0.957 131 R CB -1.708 28.580 30.300 -0.020 0.000 0.867 131 R HN 0.918 nan 8.270 nan 0.000 0.441 132 S N 0.000 115.682 115.700 -0.030 0.000 2.498 132 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 132 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 132 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 132 S HN 0.000 nan 8.310 nan 0.000 0.517