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 3din_1_H DATA FIRST_RESID 9 DATA SEQUENCE HTIISVALIY MVQVQMSKFS ELGGAFGSGG LHTVFGRRKG LDTGGKITLV DATA SEQUENCE LSVLFFVSCV VTAFV 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 9 H HA 0.000 nan 4.556 nan 0.000 0.296 9 H C 0.000 175.297 175.328 -0.051 0.000 0.993 9 H CA 0.000 56.026 56.048 -0.036 0.000 1.023 9 H CB 0.000 29.744 29.762 -0.031 0.000 1.292 10 T N 0.446 115.001 114.554 0.002 0.000 2.770 10 T HA 0.025 4.334 4.350 -0.067 0.000 0.263 10 T C 2.252 176.908 174.700 -0.074 0.000 1.039 10 T CA 0.927 63.002 62.100 -0.043 0.000 1.142 10 T CB 0.270 69.101 68.868 -0.060 0.000 0.868 10 T HN 0.294 nan 8.240 nan 0.000 0.435 11 I N 0.590 121.133 120.570 -0.044 0.000 2.493 11 I HA -0.087 4.042 4.170 -0.067 0.000 0.254 11 I C 2.038 178.130 176.117 -0.041 0.000 1.160 11 I CA 1.078 62.354 61.300 -0.040 0.000 1.445 11 I CB -0.396 37.609 38.000 0.008 0.000 1.086 11 I HN 0.246 nan 8.210 nan 0.000 0.433 12 I N 0.291 120.856 120.570 -0.009 0.000 2.235 12 I HA -0.219 3.911 4.170 -0.067 0.000 0.241 12 I C 2.812 178.901 176.117 -0.046 0.000 1.085 12 I CA 1.441 62.738 61.300 -0.005 0.000 1.378 12 I CB -0.350 37.669 38.000 0.032 0.000 1.076 12 I HN 0.258 nan 8.210 nan 0.000 0.415 13 S N 0.836 116.504 115.700 -0.053 0.000 2.345 13 S HA -0.116 4.313 4.470 -0.067 0.000 0.220 13 S C 1.975 176.488 174.600 -0.145 0.000 1.031 13 S CA 1.127 59.283 58.200 -0.074 0.000 0.996 13 S CB -1.060 62.109 63.200 -0.051 0.000 0.882 13 S HN 0.211 nan 8.310 nan 0.000 0.445 14 V N 2.705 122.473 119.914 -0.242 0.000 2.720 14 V HA -0.067 4.012 4.120 -0.067 0.000 0.256 14 V C 3.029 178.693 176.094 -0.716 0.000 1.082 14 V CA 1.303 63.312 62.300 -0.485 0.000 1.101 14 V CB -1.700 29.747 31.823 -0.627 0.000 0.693 14 V HN 0.674 nan 8.190 nan 0.000 0.479 15 A N 0.677 123.256 122.820 -0.401 0.000 1.845 15 A HA -0.161 4.119 4.320 -0.067 0.000 0.215 15 A C 2.158 179.718 177.584 -0.041 0.000 1.195 15 A CA 1.864 53.806 52.037 -0.159 0.000 0.616 15 A CB -0.586 18.410 19.000 -0.007 0.000 0.832 15 A HN 0.507 nan 8.150 nan 0.000 0.443 16 L N -0.505 120.693 121.223 -0.042 0.000 2.129 16 L HA -0.202 4.097 4.340 -0.067 0.000 0.212 16 L C 2.358 179.244 176.870 0.028 0.000 1.087 16 L CA 1.168 56.012 54.840 0.007 0.000 0.757 16 L CB -0.654 41.402 42.059 -0.006 0.000 0.896 16 L HN 0.381 nan 8.230 nan 0.000 0.434 17 I N -1.671 118.886 120.570 -0.020 0.000 2.439 17 I HA -0.256 3.873 4.170 -0.067 0.000 0.251 17 I C 2.343 178.621 176.117 0.267 0.000 1.139 17 I CA 1.207 62.550 61.300 0.071 0.000 1.438 17 I CB -0.301 37.714 38.000 0.024 0.000 1.085 17 I HN 0.176 nan 8.210 nan 0.000 0.427 18 Y N 0.727 121.172 120.300 0.241 0.000 2.224 18 Y HA -0.248 4.262 4.550 -0.067 0.000 0.289 18 Y C 2.763 178.780 175.900 0.195 0.000 1.146 18 Y CA 0.674 58.959 58.100 0.309 0.000 1.182 18 Y CB -0.181 38.379 38.460 0.167 0.000 0.983 18 Y HN 0.126 nan 8.280 nan 0.000 0.524 19 M N -0.913 118.850 119.600 0.272 0.000 2.175 19 M HA -0.182 4.258 4.480 -0.067 0.000 0.264 19 M C 2.042 178.387 176.300 0.076 0.000 1.063 19 M CA 1.072 56.458 55.300 0.144 0.000 1.119 19 M CB -0.801 31.858 32.600 0.100 0.000 1.377 19 M HN 0.122 nan 8.290 nan 0.000 0.415 20 V N 0.875 120.839 119.914 0.084 0.000 2.295 20 V HA -0.270 3.809 4.120 -0.067 0.000 0.246 20 V C 2.639 178.708 176.094 -0.042 0.000 1.049 20 V CA 2.030 64.344 62.300 0.024 0.000 1.024 20 V CB -1.031 30.818 31.823 0.043 0.000 0.648 20 V HN 0.564 nan 8.190 nan 0.000 0.447 21 Q N 0.169 119.951 119.800 -0.029 0.000 2.181 21 Q HA -0.192 4.108 4.340 -0.067 0.000 0.205 21 Q C 2.155 178.075 176.000 -0.133 0.000 0.980 21 Q CA 2.038 57.742 55.803 -0.164 0.000 0.862 21 Q CB -0.182 28.423 28.738 -0.221 0.000 0.905 21 Q HN 0.561 nan 8.270 nan 0.000 0.429 22 V N 1.053 120.925 119.914 -0.071 0.000 2.515 22 V HA -0.239 3.841 4.120 -0.067 0.000 0.250 22 V C 2.366 178.290 176.094 -0.283 0.000 1.058 22 V CA 1.774 64.000 62.300 -0.124 0.000 1.064 22 V CB -0.531 31.259 31.823 -0.055 0.000 0.675 22 V HN 0.357 nan 8.190 nan 0.000 0.461 23 Q N -0.338 119.262 119.800 -0.333 0.000 1.990 23 Q HA -0.156 4.144 4.340 -0.067 0.000 0.200 23 Q C 2.308 177.754 176.000 -0.922 0.000 0.980 23 Q CA 1.762 57.142 55.803 -0.704 0.000 0.832 23 Q CB -0.261 28.264 28.738 -0.355 0.000 0.897 23 Q HN 0.551 nan 8.270 nan 0.000 0.427 24 M N 0.535 119.906 119.600 -0.381 0.000 2.346 24 M HA -0.164 4.275 4.480 -0.067 0.000 0.263 24 M C 2.263 178.452 176.300 -0.184 0.000 1.064 24 M CA 1.499 56.694 55.300 -0.176 0.000 1.083 24 M CB -0.282 32.259 32.600 -0.098 0.000 1.399 24 M HN 0.198 nan 8.290 nan 0.000 0.435 25 S N 0.156 115.704 115.700 -0.254 0.000 2.404 25 S HA 0.019 4.449 4.470 -0.067 0.000 0.223 25 S C 1.831 176.321 174.600 -0.182 0.000 1.040 25 S CA 0.305 58.396 58.200 -0.182 0.000 0.957 25 S CB -0.273 62.825 63.200 -0.169 0.000 0.826 25 S HN 0.386 nan 8.310 nan 0.000 0.491 26 K N 0.635 120.854 120.400 -0.302 0.000 2.209 26 K HA 0.047 4.327 4.320 -0.067 0.000 0.204 26 K C 1.613 178.204 176.600 -0.016 0.000 1.048 26 K CA 1.469 57.630 56.287 -0.209 0.000 0.940 26 K CB -0.338 31.989 32.500 -0.289 0.000 0.729 26 K HN 0.533 nan 8.250 nan 0.000 0.451 27 F N -0.458 119.464 119.950 -0.047 0.000 2.270 27 F HA -0.092 4.394 4.527 -0.068 0.000 0.295 27 F C 2.722 178.479 175.800 -0.071 0.000 1.087 27 F CA -0.132 57.836 58.000 -0.054 0.000 1.365 27 F CB -0.184 38.787 39.000 -0.047 0.000 1.056 27 F HN -0.005 nan 8.300 nan 0.000 0.506 28 S N 0.287 116.044 115.700 0.095 0.000 2.420 28 S HA -0.208 4.222 4.470 -0.067 0.000 0.237 28 S C 1.687 176.275 174.600 -0.021 0.000 1.023 28 S CA 1.722 59.930 58.200 0.012 0.000 0.991 28 S CB -0.280 62.906 63.200 -0.023 0.000 0.792 28 S HN 0.454 nan 8.310 nan 0.000 0.488 29 E N 0.190 120.384 120.200 -0.010 0.000 2.075 29 E HA 0.074 4.383 4.350 -0.067 0.000 0.190 29 E C 2.165 178.749 176.600 -0.027 0.000 0.969 29 E CA 0.624 57.008 56.400 -0.026 0.000 0.815 29 E CB -0.273 29.413 29.700 -0.023 0.000 0.776 29 E HN 0.392 nan 8.360 nan 0.000 0.457 30 L N 0.858 122.089 121.223 0.013 0.000 1.997 30 L HA -0.211 4.088 4.340 -0.067 0.000 0.216 30 L C 2.507 179.340 176.870 -0.060 0.000 1.074 30 L CA 1.704 56.548 54.840 0.006 0.000 0.763 30 L CB -0.552 41.547 42.059 0.067 0.000 0.890 30 L HN 0.269 nan 8.230 nan 0.000 0.434 31 G N -1.392 107.352 108.800 -0.094 0.000 2.494 31 G HA2 -0.050 3.870 3.960 -0.067 0.000 0.216 31 G HA3 -0.050 3.870 3.960 -0.067 0.000 0.216 31 G C 1.135 175.810 174.900 -0.376 0.000 1.140 31 G CA 0.431 45.394 45.100 -0.229 0.000 0.801 31 G HN 0.454 nan 8.290 nan 0.000 0.536 32 G N 0.449 109.116 108.800 -0.221 0.000 3.284 32 G HA2 0.438 4.358 3.960 -0.067 0.000 0.251 32 G HA3 0.438 4.358 3.960 -0.067 0.000 0.251 32 G C 0.453 175.264 174.900 -0.148 0.000 0.913 32 G CA 0.506 45.483 45.100 -0.205 0.000 1.947 32 G HN 0.605 nan 8.290 nan 0.000 0.635 33 A N 0.535 123.233 122.820 -0.204 0.000 2.663 33 A HA 0.493 4.773 4.320 -0.067 0.000 0.273 33 A C 0.450 178.144 177.584 0.183 0.000 0.932 33 A CA -0.544 51.486 52.037 -0.012 0.000 1.055 33 A CB -0.076 18.930 19.000 0.009 0.000 1.206 33 A HN 0.477 nan 8.150 nan 0.000 0.485 34 F N 0.076 120.040 119.950 0.023 0.000 2.701 34 F HA 0.347 4.833 4.527 -0.070 0.000 0.295 34 F C 1.509 177.315 175.800 0.010 0.000 1.165 34 F CA 0.416 58.424 58.000 0.015 0.000 1.399 34 F CB 0.779 39.782 39.000 0.006 0.000 0.996 34 F HN 0.518 nan 8.300 nan 0.000 0.513 35 G N 0.085 109.002 108.800 0.196 0.000 4.755 35 G HA2 -0.002 3.918 3.960 -0.067 0.000 0.220 35 G HA3 -0.002 3.918 3.960 -0.067 0.000 0.220 35 G C -0.609 174.353 174.900 0.102 0.000 0.675 35 G CA -0.060 45.102 45.100 0.104 0.000 1.040 35 G HN 0.184 nan 8.290 nan 0.000 0.727 36 S N -0.763 115.021 115.700 0.141 0.000 2.547 36 S HA 0.773 5.202 4.470 -0.067 0.000 0.281 36 S C -0.252 174.436 174.600 0.148 0.000 1.118 36 S CA -0.253 58.023 58.200 0.127 0.000 0.947 36 S CB 2.252 65.486 63.200 0.057 0.000 1.053 36 S HN 1.428 nan 8.310 nan 0.000 0.482 37 G N 0.789 109.652 108.800 0.105 0.000 3.829 37 G HA2 0.593 4.513 3.960 -0.067 0.000 0.289 37 G HA3 0.593 4.513 3.960 -0.067 0.000 0.289 37 G C 0.762 175.503 174.900 -0.266 0.000 1.274 37 G CA 0.185 45.147 45.100 -0.230 0.000 0.698 37 G HN 1.769 nan 8.290 nan 0.000 0.488 38 G N 1.161 109.893 108.800 -0.113 0.000 3.024 38 G HA2 -0.350 3.570 3.960 -0.067 0.000 0.339 38 G HA3 -0.350 3.570 3.960 -0.067 0.000 0.339 38 G C 0.967 175.848 174.900 -0.032 0.000 1.200 38 G CA 0.888 45.941 45.100 -0.078 0.000 0.968 38 G HN 1.086 nan 8.290 nan 0.000 0.593 39 L N 1.501 122.706 121.223 -0.031 0.000 2.928 39 L HA 0.370 4.669 4.340 -0.067 0.000 0.246 39 L C 1.203 178.131 176.870 0.097 0.000 1.239 39 L CA -0.484 54.371 54.840 0.025 0.000 1.035 39 L CB -0.147 41.922 42.059 0.017 0.000 1.360 39 L HN 0.479 nan 8.230 nan 0.000 0.529 40 H N 0.454 119.526 119.070 0.003 0.000 2.654 40 H HA 0.124 4.640 4.556 -0.067 0.000 0.376 40 H C 0.260 175.586 175.328 -0.002 0.000 1.503 40 H CA 0.457 56.503 56.048 -0.003 0.000 1.464 40 H CB 0.913 30.672 29.762 -0.005 0.000 1.565 40 H HN 0.112 nan 8.280 nan 0.000 0.614 41 T N -0.666 113.915 114.554 0.044 0.000 3.103 41 T HA 0.411 4.721 4.350 -0.067 0.000 0.352 41 T C -1.154 173.460 174.700 -0.144 0.000 1.048 41 T CA -0.813 61.280 62.100 -0.012 0.000 1.175 41 T CB -0.201 68.670 68.868 0.005 0.000 1.029 41 T HN 0.223 nan 8.240 nan 0.000 0.498 42 V N 4.514 124.352 119.914 -0.126 0.000 2.501 42 V HA 0.322 4.402 4.120 -0.067 0.000 0.277 42 V C -0.072 175.922 176.094 -0.166 0.000 1.004 42 V CA -1.072 61.069 62.300 -0.265 0.000 0.862 42 V CB 0.212 31.922 31.823 -0.188 0.000 1.035 42 V HN 0.898 nan 8.190 nan 0.000 0.448 43 F N 1.080 121.029 119.950 -0.001 0.000 2.811 43 F HA 0.522 5.049 4.527 0.000 0.000 0.292 43 F C 1.306 177.108 175.800 0.003 0.000 1.240 43 F CA -1.144 56.858 58.000 0.003 0.000 1.422 43 F CB -0.666 38.335 39.000 0.001 0.000 1.045 43 F HN 0.417 nan 8.300 nan 0.000 0.512 44 G N 2.504 111.274 108.800 -0.051 0.000 2.472 44 G HA2 0.048 3.968 3.960 -0.067 0.000 0.291 44 G HA3 0.048 3.968 3.960 -0.067 0.000 0.291 44 G C 0.762 175.699 174.900 0.062 0.000 0.898 44 G CA -0.476 44.611 45.100 -0.021 0.000 1.645 44 G HN 0.237 nan 8.290 nan 0.000 0.459 45 R N 2.229 122.795 120.500 0.110 0.000 2.244 45 R HA 0.139 4.438 4.340 -0.067 0.000 0.111 45 R C 1.753 178.085 176.300 0.054 0.000 0.601 45 R CA 0.157 56.309 56.100 0.087 0.000 1.800 45 R CB -0.352 30.005 30.300 0.095 0.000 0.620 45 R HN 0.772 nan 8.270 nan 0.000 0.671 46 R N 1.082 121.610 120.500 0.045 0.000 3.973 46 R HA -0.239 4.060 4.340 -0.067 0.000 0.322 46 R C -0.450 175.867 176.300 0.029 0.000 1.238 46 R CA 1.996 58.115 56.100 0.032 0.000 0.937 46 R CB -1.804 28.511 30.300 0.025 0.000 1.340 46 R HN 0.647 nan 8.270 nan 0.000 0.552 47 K N -0.421 120.000 120.400 0.035 0.000 2.578 47 K HA 0.387 4.666 4.320 -0.067 0.000 0.263 47 K C -1.029 175.595 176.600 0.039 0.000 0.973 47 K CA 0.202 56.511 56.287 0.036 0.000 0.909 47 K CB 1.315 33.838 32.500 0.039 0.000 1.326 47 K HN 0.652 nan 8.250 nan 0.000 0.440 48 G N 3.849 112.670 108.800 0.035 0.000 2.951 48 G HA2 0.135 4.055 3.960 -0.067 0.000 0.508 48 G HA3 0.135 4.055 3.960 -0.067 0.000 0.508 48 G C -1.274 173.642 174.900 0.027 0.000 1.203 48 G CA -0.713 44.407 45.100 0.033 0.000 1.209 48 G HN 0.434 nan 8.290 nan 0.000 0.552 49 L N 3.150 124.386 121.223 0.023 0.000 2.490 49 L HA 0.353 4.652 4.340 -0.067 0.000 0.261 49 L C -0.284 176.595 176.870 0.015 0.000 1.232 49 L CA -0.900 53.952 54.840 0.019 0.000 0.892 49 L CB 1.313 43.383 42.059 0.018 0.000 1.085 49 L HN 0.611 nan 8.230 nan 0.000 0.491 50 D N 1.436 121.844 120.400 0.013 0.000 3.620 50 D HA -0.121 4.478 4.640 -0.067 0.000 0.237 50 D C 0.266 176.572 176.300 0.009 0.000 1.111 50 D CA 0.959 54.965 54.000 0.010 0.000 1.070 50 D CB -0.043 40.763 40.800 0.010 0.000 0.891 50 D HN 0.500 nan 8.370 nan 0.000 0.412 51 T N 0.559 115.117 114.554 0.007 0.000 2.902 51 T HA 0.123 4.432 4.350 -0.067 0.000 0.317 51 T C 1.774 176.476 174.700 0.004 0.000 1.064 51 T CA 0.442 62.545 62.100 0.005 0.000 1.130 51 T CB 0.791 69.657 68.868 -0.003 0.000 1.073 51 T HN 0.447 nan 8.240 nan 0.000 0.524 52 G N 0.654 109.457 108.800 0.005 0.000 2.679 52 G HA2 0.153 4.073 3.960 -0.067 0.000 0.212 52 G HA3 0.153 4.073 3.960 -0.067 0.000 0.212 52 G C 1.235 176.135 174.900 0.000 0.000 1.137 52 G CA 0.268 45.371 45.100 0.005 0.000 0.787 52 G HN 0.877 nan 8.290 nan 0.000 0.534 53 G N -0.099 108.698 108.800 -0.005 0.000 3.233 53 G HA2 0.120 4.040 3.960 -0.067 0.000 0.234 53 G HA3 0.120 4.040 3.960 -0.067 0.000 0.234 53 G C 1.337 176.228 174.900 -0.015 0.000 1.137 53 G CA -0.205 44.888 45.100 -0.011 0.000 0.763 53 G HN 0.362 nan 8.290 nan 0.000 0.549 54 K N 0.161 120.555 120.400 -0.010 0.000 2.504 54 K HA 0.156 4.436 4.320 -0.067 0.000 0.195 54 K C 1.841 178.435 176.600 -0.010 0.000 1.036 54 K CA 0.142 56.422 56.287 -0.011 0.000 0.984 54 K CB 0.004 32.501 32.500 -0.004 0.000 0.788 54 K HN 0.375 nan 8.250 nan 0.000 0.488 55 I N 0.620 121.185 120.570 -0.009 0.000 2.546 55 I HA -0.211 3.919 4.170 -0.067 0.000 0.255 55 I C 1.915 178.019 176.117 -0.021 0.000 1.163 55 I CA 1.045 62.342 61.300 -0.006 0.000 1.457 55 I CB -0.287 37.712 38.000 -0.002 0.000 1.092 55 I HN 0.100 nan 8.210 nan 0.000 0.434 56 T N 1.366 115.900 114.554 -0.034 0.000 2.770 56 T HA -0.146 4.164 4.350 -0.067 0.000 0.263 56 T C 1.970 176.631 174.700 -0.065 0.000 1.039 56 T CA 1.058 63.120 62.100 -0.063 0.000 1.142 56 T CB -0.325 68.507 68.868 -0.060 0.000 0.868 56 T HN 0.293 nan 8.240 nan 0.000 0.435 57 L N 1.445 122.641 121.223 -0.044 0.000 1.963 57 L HA -0.179 4.120 4.340 -0.067 0.000 0.220 57 L C 2.407 179.264 176.870 -0.021 0.000 1.076 57 L CA 1.689 56.507 54.840 -0.038 0.000 0.772 57 L CB -0.509 41.535 42.059 -0.026 0.000 0.892 57 L HN 0.092 nan 8.230 nan 0.000 0.435 58 V N -0.190 119.721 119.914 -0.004 0.000 2.469 58 V HA -0.284 3.796 4.120 -0.067 0.000 0.251 58 V C 2.386 178.505 176.094 0.041 0.000 1.064 58 V CA 1.665 63.977 62.300 0.020 0.000 1.066 58 V CB -0.691 31.146 31.823 0.024 0.000 0.667 58 V HN 0.486 nan 8.190 nan 0.000 0.461 59 L N -0.137 121.091 121.223 0.007 0.000 2.141 59 L HA -0.076 4.224 4.340 -0.067 0.000 0.209 59 L C 2.532 179.397 176.870 -0.008 0.000 1.094 59 L CA 2.113 56.951 54.840 -0.003 0.000 0.763 59 L CB -0.503 41.483 42.059 -0.121 0.000 0.908 59 L HN 0.337 nan 8.230 nan 0.000 0.437 60 S N -1.051 114.628 115.700 -0.035 0.000 2.325 60 S HA -0.137 4.293 4.470 -0.067 0.000 0.213 60 S C 2.096 176.776 174.600 0.133 0.000 1.031 60 S CA 1.678 59.881 58.200 0.005 0.000 0.984 60 S CB -0.692 62.465 63.200 -0.073 0.000 0.939 60 S HN 0.397 nan 8.310 nan 0.000 0.438 61 V N 0.994 120.945 119.914 0.062 0.000 2.370 61 V HA -0.139 3.940 4.120 -0.067 0.000 0.252 61 V C 2.414 178.602 176.094 0.156 0.000 1.068 61 V CA 2.058 64.404 62.300 0.077 0.000 1.061 61 V CB -1.259 30.585 31.823 0.034 0.000 0.656 61 V HN 0.468 nan 8.190 nan 0.000 0.455 62 L N -1.217 120.110 121.223 0.173 0.000 2.093 62 L HA 0.036 4.335 4.340 -0.067 0.000 0.208 62 L C 2.270 179.308 176.870 0.281 0.000 1.085 62 L CA 1.794 56.750 54.840 0.193 0.000 0.755 62 L CB -0.708 41.462 42.059 0.184 0.000 0.904 62 L HN 0.263 nan 8.230 nan 0.000 0.435 63 F N -1.398 118.635 119.950 0.138 0.000 2.171 63 F HA -0.221 4.266 4.527 -0.067 0.000 0.300 63 F C 2.073 177.947 175.800 0.122 0.000 1.090 63 F CA 1.504 59.614 58.000 0.182 0.000 1.293 63 F CB -0.439 38.710 39.000 0.248 0.000 1.013 63 F HN 0.056 nan 8.300 nan 0.000 0.486 64 F N -0.733 119.254 119.950 0.063 0.000 2.416 64 F HA -0.027 4.461 4.527 -0.066 0.000 0.296 64 F C 2.316 178.082 175.800 -0.057 0.000 1.099 64 F CA 0.968 58.924 58.000 -0.074 0.000 1.427 64 F CB -0.853 38.106 39.000 -0.068 0.000 1.079 64 F HN -0.142 nan 8.300 nan 0.000 0.536 65 V N -3.910 116.084 119.914 0.133 0.000 2.809 65 V HA -0.103 3.977 4.120 -0.067 0.000 0.256 65 V C 2.035 178.136 176.094 0.013 0.000 1.080 65 V CA 1.810 64.147 62.300 0.062 0.000 1.102 65 V CB -0.904 30.959 31.823 0.067 0.000 0.705 65 V HN 0.162 nan 8.190 nan 0.000 0.475 66 S N -0.568 115.131 115.700 -0.001 0.000 2.371 66 S HA -0.157 4.273 4.470 -0.067 0.000 0.224 66 S C 1.843 176.399 174.600 -0.074 0.000 1.029 66 S CA 1.592 59.767 58.200 -0.040 0.000 0.978 66 S CB -0.575 62.580 63.200 -0.076 0.000 0.833 66 S HN 0.784 nan 8.310 nan 0.000 0.466 67 C N 1.751 120.952 119.300 -0.165 0.000 2.472 67 C HA 0.101 4.521 4.460 -0.067 0.000 0.278 67 C C 2.368 177.283 174.990 -0.125 0.000 1.447 67 C CA 0.171 59.071 59.018 -0.197 0.000 1.773 67 C CB -1.650 25.745 27.740 -0.574 0.000 1.793 67 C HN 0.342 nan 8.230 nan 0.000 0.544 68 V N 0.438 120.302 119.914 -0.085 0.000 2.239 68 V HA -0.146 3.934 4.120 -0.067 0.000 0.242 68 V C 2.478 178.578 176.094 0.010 0.000 1.038 68 V CA 2.345 64.623 62.300 -0.036 0.000 1.002 68 V CB -0.768 31.045 31.823 -0.016 0.000 0.641 68 V HN 0.391 nan 8.190 nan 0.000 0.449 69 V N 0.007 119.927 119.914 0.010 0.000 2.407 69 V HA -0.243 3.836 4.120 -0.067 0.000 0.248 69 V C 2.549 178.660 176.094 0.027 0.000 1.055 69 V CA 2.498 64.814 62.300 0.027 0.000 1.049 69 V CB -1.087 30.744 31.823 0.013 0.000 0.662 69 V HN 0.624 nan 8.190 nan 0.000 0.455 70 T N 0.285 114.844 114.554 0.008 0.000 2.821 70 T HA -0.063 4.246 4.350 -0.067 0.000 0.267 70 T C 2.054 176.769 174.700 0.025 0.000 1.046 70 T CA 1.461 63.564 62.100 0.004 0.000 1.139 70 T CB -0.290 68.572 68.868 -0.009 0.000 0.871 70 T HN 0.567 nan 8.240 nan 0.000 0.454 71 A N 0.424 123.272 122.820 0.047 0.000 1.854 71 A HA 0.137 4.416 4.320 -0.067 0.000 0.214 71 A C 1.890 179.591 177.584 0.196 0.000 1.192 71 A CA 1.088 53.181 52.037 0.092 0.000 0.611 71 A CB -0.605 18.435 19.000 0.066 0.000 0.832 71 A HN 0.388 nan 8.150 nan 0.000 0.442 72 F N -0.426 119.505 119.950 -0.032 0.000 2.293 72 F HA 0.222 4.709 4.527 -0.067 0.000 0.272 72 F C 1.267 177.053 175.800 -0.023 0.000 1.053 72 F CA -0.030 57.955 58.000 -0.025 0.000 1.152 72 F CB -0.445 38.542 39.000 -0.022 0.000 1.119 72 F HN -0.040 nan 8.300 nan 0.000 0.564 73 V N 0.000 120.007 119.914 0.155 0.000 0.000 73 V HA 0.000 4.080 4.120 -0.067 0.000 0.000 73 V CA 0.000 62.326 62.300 0.044 0.000 0.000 73 V CB 0.000 31.862 31.823 0.064 0.000 0.000 73 V HN 0.000 nan 8.190 nan 0.000 0.000