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 3a0b_1_Z DATA FIRST_RESID 1 DATA SEQUENCE MTILFQLALA ALVILSFVMV IGVPVAYASP QDWDRSKQLI FLGSGLWIAL DATA SEQUENCE VLVVGVLNFF VV 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 0.000 176.365 176.300 0.109 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.650 32.600 0.083 0.000 1.302 2 T N 1.823 116.420 114.554 0.072 0.000 2.653 2 T HA -0.138 4.212 4.350 0.000 0.000 0.268 2 T C 1.608 176.411 174.700 0.171 0.000 1.035 2 T CA 2.632 64.789 62.100 0.095 0.000 1.154 2 T CB -0.423 68.475 68.868 0.051 0.000 0.862 2 T HN 0.520 nan 8.240 nan 0.000 0.441 3 I N 2.546 123.187 120.570 0.118 0.000 2.045 3 I HA -0.136 4.034 4.170 0.000 0.000 0.233 3 I C 2.297 178.487 176.117 0.123 0.000 1.048 3 I CA 1.024 62.387 61.300 0.105 0.000 1.313 3 I CB -1.635 36.401 38.000 0.059 0.000 1.043 3 I HN 0.197 nan 8.210 nan 0.000 0.393 4 L N -0.710 120.576 121.223 0.104 0.000 2.369 4 L HA -0.209 4.131 4.340 0.000 0.000 0.220 4 L C 2.244 179.185 176.870 0.117 0.000 1.119 4 L CA 1.751 56.644 54.840 0.088 0.000 0.780 4 L CB -1.718 40.390 42.059 0.081 0.000 0.906 4 L HN 0.290 nan 8.230 nan 0.000 0.442 5 F N 1.200 121.171 119.950 0.036 0.000 2.022 5 F HA -0.138 4.389 4.527 -0.000 0.000 0.293 5 F C 2.563 178.372 175.800 0.015 0.000 1.142 5 F CA 1.817 59.840 58.000 0.037 0.000 1.177 5 F CB -0.809 38.225 39.000 0.057 0.000 0.982 5 F HN 0.143 nan 8.300 nan 0.000 0.473 6 Q N 0.339 120.040 119.800 -0.166 0.000 2.294 6 Q HA -0.279 4.061 4.340 0.000 0.000 0.215 6 Q C 2.138 177.961 176.000 -0.295 0.000 1.000 6 Q CA 2.412 58.045 55.803 -0.283 0.000 0.916 6 Q CB -0.676 28.055 28.738 -0.011 0.000 0.932 6 Q HN 0.543 nan 8.270 nan 0.000 0.420 7 L N -0.902 120.206 121.223 -0.191 0.000 2.446 7 L HA 0.072 4.412 4.340 0.000 0.000 0.219 7 L C 2.313 179.079 176.870 -0.174 0.000 1.116 7 L CA 0.273 55.026 54.840 -0.146 0.000 0.844 7 L CB -0.266 41.750 42.059 -0.073 0.000 0.970 7 L HN 0.153 nan 8.230 nan 0.000 0.457 8 A N 0.827 123.511 122.820 -0.226 0.000 1.969 8 A HA -0.135 4.185 4.320 0.000 0.000 0.218 8 A C 2.109 179.547 177.584 -0.244 0.000 1.169 8 A CA 1.605 53.528 52.037 -0.190 0.000 0.635 8 A CB -0.290 18.634 19.000 -0.127 0.000 0.810 8 A HN 0.376 nan 8.150 nan 0.000 0.445 9 L N -3.033 117.969 121.223 -0.368 0.000 2.425 9 L HA 0.405 4.745 4.340 0.000 0.000 0.215 9 L C 1.947 178.673 176.870 -0.240 0.000 1.065 9 L CA 1.924 56.577 54.840 -0.313 0.000 0.842 9 L CB -1.465 40.374 42.059 -0.368 0.000 1.033 9 L HN 0.194 nan 8.230 nan 0.000 0.474 10 A N 0.214 122.893 122.820 -0.235 0.000 2.264 10 A HA 0.377 4.697 4.320 0.000 0.000 0.207 10 A C 2.127 179.635 177.584 -0.126 0.000 1.196 10 A CA 1.158 53.104 52.037 -0.152 0.000 0.778 10 A CB -0.616 18.304 19.000 -0.133 0.000 0.779 10 A HN 0.642 nan 8.150 nan 0.000 0.483 11 A N -1.051 121.679 122.820 -0.150 0.000 1.944 11 A HA 0.318 4.638 4.320 0.000 0.000 0.207 11 A C 1.670 179.167 177.584 -0.145 0.000 1.265 11 A CA 0.487 52.448 52.037 -0.126 0.000 0.712 11 A CB -0.244 18.681 19.000 -0.124 0.000 0.915 11 A HN 0.417 nan 8.150 nan 0.000 0.470 12 L N 0.447 121.547 121.223 -0.205 0.000 2.610 12 L HA 0.025 4.365 4.340 0.000 0.000 0.232 12 L C 1.936 178.677 176.870 -0.214 0.000 1.149 12 L CA 0.357 55.019 54.840 -0.296 0.000 0.872 12 L CB 0.312 42.112 42.059 -0.431 0.000 0.992 12 L HN 0.342 nan 8.230 nan 0.000 0.447 13 V N 0.752 120.591 119.914 -0.125 0.000 2.326 13 V HA -0.184 3.936 4.120 0.000 0.000 0.238 13 V C 2.124 178.238 176.094 0.033 0.000 1.038 13 V CA 1.665 63.939 62.300 -0.044 0.000 1.032 13 V CB 0.144 31.945 31.823 -0.036 0.000 0.675 13 V HN 0.449 nan 8.190 nan 0.000 0.467 14 I N -0.975 119.596 120.570 0.002 0.000 2.830 14 I HA -0.035 4.135 4.170 0.000 0.000 0.263 14 I C 2.330 178.463 176.117 0.026 0.000 1.230 14 I CA 1.273 62.578 61.300 0.008 0.000 1.480 14 I CB -0.629 37.339 38.000 -0.053 0.000 1.095 14 I HN 0.416 nan 8.210 nan 0.000 0.455 15 L N 2.212 123.439 121.223 0.007 0.000 1.988 15 L HA -0.156 4.184 4.340 0.000 0.000 0.207 15 L C 2.725 179.674 176.870 0.132 0.000 1.071 15 L CA 2.487 57.346 54.840 0.032 0.000 0.744 15 L CB -0.774 41.263 42.059 -0.035 0.000 0.893 15 L HN 0.406 nan 8.230 nan 0.000 0.433 16 S N -1.317 114.483 115.700 0.167 0.000 2.428 16 S HA -0.206 4.264 4.470 0.000 0.000 0.230 16 S C 2.127 176.886 174.600 0.266 0.000 1.014 16 S CA 1.120 59.501 58.200 0.302 0.000 0.957 16 S CB -1.354 62.093 63.200 0.411 0.000 0.784 16 S HN 0.520 nan 8.310 nan 0.000 0.499 17 F N 2.031 122.015 119.950 0.058 0.000 2.269 17 F HA -0.067 4.461 4.527 0.000 0.000 0.301 17 F C 1.920 177.739 175.800 0.031 0.000 1.082 17 F CA 0.623 58.644 58.000 0.035 0.000 1.360 17 F CB 0.108 39.116 39.000 0.013 0.000 1.041 17 F HN 0.065 nan 8.300 nan 0.000 0.512 18 V N 0.136 120.226 119.914 0.293 0.000 2.446 18 V HA -0.238 3.882 4.120 0.000 0.000 0.244 18 V C 2.257 178.438 176.094 0.145 0.000 1.039 18 V CA 1.068 63.465 62.300 0.161 0.000 1.045 18 V CB -0.263 31.602 31.823 0.071 0.000 0.681 18 V HN 0.273 nan 8.190 nan 0.000 0.459 19 M N -0.258 119.437 119.600 0.158 0.000 2.202 19 M HA -0.129 4.351 4.480 0.000 0.000 0.262 19 M C 2.229 178.573 176.300 0.073 0.000 1.063 19 M CA 1.540 56.912 55.300 0.121 0.000 1.097 19 M CB -0.981 31.721 32.600 0.171 0.000 1.382 19 M HN 0.270 nan 8.290 nan 0.000 0.413 20 V N 0.465 120.437 119.914 0.097 0.000 2.407 20 V HA -0.247 3.873 4.120 0.000 0.000 0.248 20 V C 2.314 178.430 176.094 0.036 0.000 1.055 20 V CA 1.464 63.790 62.300 0.042 0.000 1.049 20 V CB -0.529 31.309 31.823 0.025 0.000 0.662 20 V HN 0.388 nan 8.190 nan 0.000 0.455 21 I N 0.038 120.661 120.570 0.090 0.000 2.406 21 I HA 0.015 4.185 4.170 0.000 0.000 0.249 21 I C 2.411 178.551 176.117 0.038 0.000 1.122 21 I CA 1.231 62.576 61.300 0.075 0.000 1.431 21 I CB -0.955 37.118 38.000 0.121 0.000 1.087 21 I HN 0.366 nan 8.210 nan 0.000 0.424 22 G N 1.360 110.185 108.800 0.043 0.000 2.733 22 G HA2 -0.138 3.822 3.960 0.000 0.000 0.213 22 G HA3 -0.138 3.822 3.960 0.000 0.000 0.213 22 G C 1.598 176.501 174.900 0.005 0.000 1.351 22 G CA 1.156 46.276 45.100 0.034 0.000 0.853 22 G HN 0.135 nan 8.290 nan 0.000 0.590 23 V N 2.448 122.356 119.914 -0.010 0.000 2.322 23 V HA -0.298 3.822 4.120 0.000 0.000 0.258 23 V C 0.479 176.392 176.094 -0.302 0.000 1.102 23 V CA 2.911 65.148 62.300 -0.105 0.000 1.106 23 V CB -1.931 29.795 31.823 -0.162 0.000 0.784 23 V HN 0.345 nan 8.190 nan 0.000 0.461 24 P HA -0.135 nan 4.420 nan 0.000 0.208 24 P C 1.884 179.140 177.300 -0.074 0.000 1.189 24 P CA 2.083 65.049 63.100 -0.223 0.000 0.931 24 P CB -0.263 31.372 31.700 -0.110 0.000 0.783 25 V N 0.108 120.022 119.914 0.001 0.000 2.363 25 V HA -0.339 3.781 4.120 0.000 0.000 0.254 25 V C 2.380 178.560 176.094 0.144 0.000 1.074 25 V CA 2.309 64.642 62.300 0.056 0.000 1.069 25 V CB -2.122 29.718 31.823 0.029 0.000 0.659 25 V HN 0.157 nan 8.190 nan 0.000 0.455 26 A N -1.591 121.352 122.820 0.205 0.000 2.125 26 A HA -0.170 4.150 4.320 0.000 0.000 0.219 26 A C 1.941 179.946 177.584 0.701 0.000 1.156 26 A CA 1.673 53.942 52.037 0.386 0.000 0.671 26 A CB -0.617 18.629 19.000 0.411 0.000 0.794 26 A HN 0.743 nan 8.150 nan 0.000 0.459 27 Y N -2.861 117.583 120.300 0.240 0.000 2.444 27 Y HA 0.382 4.932 4.550 0.000 0.000 0.249 27 Y C 2.274 178.362 175.900 0.313 0.000 1.134 27 Y CA 0.003 58.248 58.100 0.243 0.000 1.261 27 Y CB 0.366 38.888 38.460 0.104 0.000 1.143 27 Y HN 0.337 nan 8.280 nan 0.000 0.523 28 A N 0.163 123.262 122.820 0.465 0.000 1.999 28 A HA 0.078 4.398 4.320 0.000 0.000 0.200 28 A C 1.121 178.914 177.584 0.349 0.000 1.363 28 A CA 0.215 52.469 52.037 0.362 0.000 0.844 28 A CB -0.450 18.660 19.000 0.184 0.000 0.954 28 A HN 0.155 nan 8.150 nan 0.000 0.481 29 S N 0.463 116.248 115.700 0.142 0.000 2.548 29 S HA 0.388 4.858 4.470 0.000 0.000 0.277 29 S C -2.139 172.041 174.600 -0.700 0.000 1.315 29 S CA -0.913 57.205 58.200 -0.136 0.000 1.050 29 S CB 1.089 64.208 63.200 -0.135 0.000 0.918 29 S HN 0.063 nan 8.310 nan 0.000 0.497 30 P HA 0.005 nan 4.420 nan 0.000 0.225 30 P C 0.439 177.162 177.300 -0.961 0.000 1.156 30 P CA 0.540 62.892 63.100 -1.246 0.000 0.787 30 P CB 0.080 31.500 31.700 -0.466 0.000 0.802 31 Q N 1.559 121.024 119.800 -0.559 0.000 2.628 31 Q HA -0.055 4.285 4.340 0.000 0.000 0.234 31 Q C -0.650 175.139 176.000 -0.351 0.000 1.348 31 Q CA 0.874 56.474 55.803 -0.339 0.000 0.865 31 Q CB -2.073 26.541 28.738 -0.206 0.000 1.671 31 Q HN 0.289 nan 8.270 nan 0.000 0.552 32 D N 0.545 120.736 120.400 -0.348 0.000 4.323 32 D HA -0.230 4.410 4.640 0.000 0.000 0.228 32 D C 0.149 176.382 176.300 -0.112 0.000 1.011 32 D CA 0.545 54.447 54.000 -0.164 0.000 1.233 32 D CB -0.017 40.749 40.800 -0.057 0.000 0.738 32 D HN 0.592 nan 8.370 nan 0.000 0.375 33 W N 1.374 122.685 121.300 0.019 0.000 2.770 33 W HA 0.011 4.671 4.660 -0.000 0.000 0.256 33 W C 1.586 178.110 176.519 0.009 0.000 1.291 33 W CA 0.417 57.774 57.345 0.020 0.000 1.396 33 W CB -0.035 29.426 29.460 0.001 0.000 1.114 33 W HN 0.441 nan 8.180 nan 0.000 0.637 34 D N -0.088 120.445 120.400 0.221 0.000 2.240 34 D HA -0.092 4.548 4.640 0.000 0.000 0.206 34 D C 2.225 178.579 176.300 0.090 0.000 0.963 34 D CA 1.005 55.082 54.000 0.129 0.000 0.863 34 D CB 0.263 41.123 40.800 0.101 0.000 0.973 34 D HN -0.014 nan 8.370 nan 0.000 0.501 35 R N 0.068 120.612 120.500 0.074 0.000 2.090 35 R HA 0.124 4.464 4.340 0.000 0.000 0.228 35 R C 1.979 178.320 176.300 0.069 0.000 1.110 35 R CA 1.359 57.493 56.100 0.057 0.000 0.973 35 R CB -1.155 29.165 30.300 0.034 0.000 0.869 35 R HN -0.061 nan 8.270 nan 0.000 0.440 36 S N 0.587 116.333 115.700 0.077 0.000 2.387 36 S HA -0.049 4.421 4.470 0.000 0.000 0.226 36 S C 1.747 176.427 174.600 0.133 0.000 1.026 36 S CA 1.033 59.290 58.200 0.094 0.000 0.972 36 S CB -0.257 62.997 63.200 0.090 0.000 0.814 36 S HN 0.453 nan 8.310 nan 0.000 0.477 37 K N 0.529 121.014 120.400 0.142 0.000 2.147 37 K HA -0.083 4.237 4.320 0.000 0.000 0.205 37 K C 1.890 178.565 176.600 0.124 0.000 1.049 37 K CA 1.354 57.721 56.287 0.134 0.000 0.936 37 K CB -0.385 32.168 32.500 0.087 0.000 0.722 37 K HN 0.306 nan 8.250 nan 0.000 0.446 38 Q N 0.734 120.599 119.800 0.109 0.000 2.134 38 Q HA -0.003 4.337 4.340 0.000 0.000 0.195 38 Q C 2.122 178.210 176.000 0.146 0.000 0.958 38 Q CA 0.700 56.572 55.803 0.116 0.000 0.840 38 Q CB -0.396 28.391 28.738 0.081 0.000 0.918 38 Q HN 0.336 nan 8.270 nan 0.000 0.467 39 L N 0.879 122.172 121.223 0.116 0.000 2.349 39 L HA -0.137 4.203 4.340 0.000 0.000 0.220 39 L C 1.761 178.704 176.870 0.123 0.000 1.130 39 L CA 1.020 55.924 54.840 0.107 0.000 0.791 39 L CB -0.460 41.646 42.059 0.079 0.000 0.918 39 L HN 0.115 nan 8.230 nan 0.000 0.444 40 I N -0.729 119.931 120.570 0.150 0.000 2.142 40 I HA -0.295 3.875 4.170 0.000 0.000 0.240 40 I C 2.283 178.500 176.117 0.166 0.000 1.078 40 I CA 1.492 62.889 61.300 0.161 0.000 1.343 40 I CB -1.209 36.914 38.000 0.205 0.000 1.046 40 I HN 0.343 nan 8.210 nan 0.000 0.405 41 F N 1.315 121.305 119.950 0.067 0.000 2.583 41 F HA -0.170 4.357 4.527 -0.000 0.000 0.297 41 F C 2.095 177.936 175.800 0.067 0.000 1.131 41 F CA 0.591 58.627 58.000 0.060 0.000 1.467 41 F CB -0.130 38.897 39.000 0.046 0.000 1.097 41 F HN -0.020 nan 8.300 nan 0.000 0.586 42 L N 0.258 121.513 121.223 0.052 0.000 1.921 42 L HA -0.124 4.216 4.340 0.000 0.000 0.219 42 L C 2.343 179.169 176.870 -0.074 0.000 1.081 42 L CA 2.471 57.312 54.840 0.002 0.000 0.771 42 L CB -1.679 40.409 42.059 0.049 0.000 0.888 42 L HN 0.236 nan 8.230 nan 0.000 0.433 43 G N -1.229 107.566 108.800 -0.008 0.000 2.470 43 G HA2 -0.196 3.764 3.960 0.000 0.000 0.220 43 G HA3 -0.196 3.764 3.960 0.000 0.000 0.220 43 G C 1.438 176.371 174.900 0.055 0.000 1.121 43 G CA 0.784 45.908 45.100 0.040 0.000 0.766 43 G HN 0.540 nan 8.290 nan 0.000 0.553 44 S N 0.047 115.693 115.700 -0.090 0.000 2.607 44 S HA 0.155 4.625 4.470 0.000 0.000 0.224 44 S C 2.047 176.445 174.600 -0.337 0.000 0.969 44 S CA 0.601 58.709 58.200 -0.153 0.000 0.927 44 S CB 0.217 63.297 63.200 -0.199 0.000 0.772 44 S HN 0.524 nan 8.310 nan 0.000 0.533 45 G N 0.349 108.922 108.800 -0.378 0.000 2.768 45 G HA2 0.143 4.103 3.960 0.000 0.000 0.201 45 G HA3 0.143 4.103 3.960 0.000 0.000 0.201 45 G C 1.027 175.867 174.900 -0.100 0.000 1.089 45 G CA -0.082 44.801 45.100 -0.363 0.000 0.787 45 G HN 0.356 nan 8.290 nan 0.000 0.547 46 L N -0.643 120.548 121.223 -0.054 0.000 2.131 46 L HA 0.277 4.617 4.340 0.000 0.000 0.206 46 L C 2.264 179.137 176.870 0.005 0.000 1.087 46 L CA 0.801 55.628 54.840 -0.022 0.000 0.767 46 L CB -0.524 41.520 42.059 -0.025 0.000 0.917 46 L HN 0.398 nan 8.230 nan 0.000 0.441 47 W N 0.653 121.900 121.300 -0.089 0.000 2.329 47 W HA -0.272 4.388 4.660 -0.000 0.000 0.324 47 W C 2.489 178.979 176.519 -0.048 0.000 1.222 47 W CA 2.176 59.485 57.345 -0.061 0.000 1.270 47 W CB -0.172 29.250 29.460 -0.064 0.000 1.167 47 W HN 0.042 nan 8.180 nan 0.000 0.467 48 I N 0.229 121.008 120.570 0.349 0.000 2.185 48 I HA -0.378 3.792 4.170 0.000 0.000 0.246 48 I C 2.374 178.556 176.117 0.108 0.000 1.088 48 I CA 1.631 63.069 61.300 0.231 0.000 1.347 48 I CB -1.338 36.737 38.000 0.124 0.000 1.041 48 I HN 0.114 nan 8.210 nan 0.000 0.415 49 A N 1.179 124.028 122.820 0.048 0.000 1.843 49 A HA 0.008 4.328 4.320 0.000 0.000 0.213 49 A C 2.271 179.835 177.584 -0.034 0.000 1.239 49 A CA 0.680 52.723 52.037 0.010 0.000 0.606 49 A CB -0.981 18.021 19.000 0.003 0.000 0.903 49 A HN 0.311 nan 8.150 nan 0.000 0.455 50 L N -0.257 120.918 121.223 -0.081 0.000 2.123 50 L HA -0.266 4.074 4.340 0.000 0.000 0.217 50 L C 2.537 179.303 176.870 -0.173 0.000 1.081 50 L CA 1.727 56.482 54.840 -0.141 0.000 0.772 50 L CB -0.548 41.385 42.059 -0.211 0.000 0.890 50 L HN 0.399 nan 8.230 nan 0.000 0.437 51 V N -0.112 119.678 119.914 -0.206 0.000 2.346 51 V HA -0.182 3.938 4.120 0.000 0.000 0.244 51 V C 2.221 178.286 176.094 -0.049 0.000 1.037 51 V CA 1.349 63.539 62.300 -0.183 0.000 1.029 51 V CB 0.026 31.716 31.823 -0.221 0.000 0.663 51 V HN 0.324 nan 8.190 nan 0.000 0.454 52 L N -0.082 121.136 121.223 -0.009 0.000 2.265 52 L HA -0.121 4.219 4.340 0.000 0.000 0.215 52 L C 2.422 179.311 176.870 0.031 0.000 1.117 52 L CA 1.177 56.035 54.840 0.030 0.000 0.782 52 L CB -0.671 41.411 42.059 0.038 0.000 0.914 52 L HN 0.286 nan 8.230 nan 0.000 0.441 53 V N -0.806 119.113 119.914 0.008 0.000 2.307 53 V HA -0.195 3.925 4.120 0.000 0.000 0.245 53 V C 2.302 178.436 176.094 0.068 0.000 1.045 53 V CA 1.371 63.685 62.300 0.024 0.000 1.024 53 V CB -0.261 31.556 31.823 -0.009 0.000 0.651 53 V HN 0.237 nan 8.190 nan 0.000 0.449 54 V N 0.945 120.887 119.914 0.048 0.000 3.141 54 V HA -0.003 4.117 4.120 0.000 0.000 0.265 54 V C 2.237 178.435 176.094 0.173 0.000 1.126 54 V CA 1.202 63.585 62.300 0.138 0.000 1.141 54 V CB -1.591 30.252 31.823 0.034 0.000 0.743 54 V HN 0.554 nan 8.190 nan 0.000 0.492 55 G N 1.143 110.011 108.800 0.113 0.000 2.700 55 G HA2 -0.197 3.763 3.960 0.000 0.000 0.179 55 G HA3 -0.197 3.763 3.960 0.000 0.000 0.179 55 G C 1.406 176.451 174.900 0.242 0.000 1.497 55 G CA 1.156 46.343 45.100 0.145 0.000 0.839 55 G HN 0.299 nan 8.290 nan 0.000 0.540 56 V N 1.124 121.099 119.914 0.101 0.000 2.944 56 V HA -0.104 4.016 4.120 0.000 0.000 0.265 56 V C 2.634 178.669 176.094 -0.098 0.000 1.125 56 V CA 1.206 63.423 62.300 -0.137 0.000 1.145 56 V CB -0.628 31.039 31.823 -0.260 0.000 0.725 56 V HN 0.386 nan 8.190 nan 0.000 0.510 57 L N 0.711 121.979 121.223 0.076 0.000 2.072 57 L HA -0.156 4.184 4.340 0.000 0.000 0.205 57 L C 2.500 179.382 176.870 0.020 0.000 1.079 57 L CA 1.920 56.827 54.840 0.112 0.000 0.752 57 L CB -0.423 41.827 42.059 0.318 0.000 0.906 57 L HN 0.514 nan 8.230 nan 0.000 0.436 58 N N 0.208 118.973 118.700 0.109 0.000 2.247 58 N HA -0.286 4.454 4.740 0.000 0.000 0.189 58 N C 1.490 176.862 175.510 -0.231 0.000 1.009 58 N CA 1.758 54.741 53.050 -0.113 0.000 0.872 58 N CB -0.286 38.143 38.487 -0.097 0.000 0.980 58 N HN 0.254 nan 8.380 nan 0.000 0.436 59 F N -0.810 118.911 119.950 -0.381 0.000 2.451 59 F HA 0.115 4.642 4.527 0.000 0.000 0.299 59 F C 0.405 176.040 175.800 -0.275 0.000 1.101 59 F CA 0.320 58.093 58.000 -0.377 0.000 1.436 59 F CB -0.435 38.271 39.000 -0.490 0.000 1.074 59 F HN -0.048 nan 8.300 nan 0.000 0.553 60 F N 0.413 120.371 119.950 0.013 0.000 2.560 60 F HA 0.269 4.796 4.527 0.000 0.000 0.338 60 F C 1.255 176.932 175.800 -0.205 0.000 1.201 60 F CA -1.523 56.435 58.000 -0.071 0.000 1.291 60 F CB -1.130 37.844 39.000 -0.043 0.000 1.627 60 F HN -0.201 nan 8.300 nan 0.000 0.588 61 V N -0.802 119.083 119.914 -0.049 0.000 2.320 61 V HA 0.059 4.179 4.120 0.000 0.000 0.219 61 V C 1.088 177.142 176.094 -0.067 0.000 1.055 61 V CA 0.631 62.841 62.300 -0.150 0.000 1.054 61 V CB -0.856 30.887 31.823 -0.133 0.000 0.671 61 V HN 0.170 nan 8.190 nan 0.000 0.474 62 V N 0.000 119.896 119.914 -0.030 0.000 0.000 62 V HA 0.000 4.120 4.120 0.000 0.000 0.000 62 V CA 0.000 62.293 62.300 -0.012 0.000 0.000 62 V CB 0.000 31.817 31.823 -0.010 0.000 0.000 62 V HN 0.000 nan 8.190 nan 0.000 0.000