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 3bz2_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 0.000 176.370 176.300 0.116 0.000 1.140 1 M CA 0.000 55.325 55.300 0.041 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 T N 1.345 115.960 114.554 0.102 0.000 2.639 2 T HA 0.040 4.389 4.350 -0.000 0.000 0.261 2 T C 1.736 176.545 174.700 0.182 0.000 1.053 2 T CA 2.169 64.364 62.100 0.159 0.000 1.158 2 T CB -0.497 68.432 68.868 0.101 0.000 0.863 2 T HN 0.430 nan 8.240 nan 0.000 0.413 3 I N 1.015 121.645 120.570 0.099 0.000 2.264 3 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 3 I C 2.378 178.533 176.117 0.063 0.000 1.111 3 I CA 0.765 62.104 61.300 0.064 0.000 1.382 3 I CB -0.402 37.619 38.000 0.035 0.000 1.060 3 I HN 0.147 nan 8.210 nan 0.000 0.418 4 L N 0.588 121.861 121.223 0.083 0.000 2.079 4 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 4 L C 2.189 179.132 176.870 0.122 0.000 1.081 4 L CA 1.902 56.790 54.840 0.081 0.000 0.752 4 L CB -0.941 41.165 42.059 0.078 0.000 0.896 4 L HN 0.216 nan 8.230 nan 0.000 0.433 5 F N 0.207 120.168 119.950 0.018 0.000 2.128 5 F HA -0.122 4.405 4.527 -0.001 0.000 0.295 5 F C 2.396 178.199 175.800 0.005 0.000 1.100 5 F CA 1.620 59.632 58.000 0.020 0.000 1.260 5 F CB -0.443 38.576 39.000 0.031 0.000 1.009 5 F HN 0.221 nan 8.300 nan 0.000 0.476 6 Q N 0.381 120.071 119.800 -0.183 0.000 2.224 6 Q HA -0.133 4.206 4.340 -0.000 0.000 0.203 6 Q C 2.297 178.173 176.000 -0.207 0.000 0.970 6 Q CA 1.422 57.058 55.803 -0.279 0.000 0.865 6 Q CB -0.170 28.520 28.738 -0.080 0.000 0.922 6 Q HN 0.485 nan 8.270 nan 0.000 0.445 7 L N 0.037 121.189 121.223 -0.119 0.000 1.988 7 L HA -0.149 4.190 4.340 -0.000 0.000 0.207 7 L C 2.573 179.379 176.870 -0.107 0.000 1.071 7 L CA 1.087 55.877 54.840 -0.082 0.000 0.744 7 L CB -0.835 41.204 42.059 -0.034 0.000 0.893 7 L HN 0.211 nan 8.230 nan 0.000 0.433 8 A N 0.179 122.933 122.820 -0.110 0.000 1.892 8 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 8 A C 2.199 179.680 177.584 -0.171 0.000 1.188 8 A CA 2.035 54.010 52.037 -0.105 0.000 0.631 8 A CB -0.814 18.156 19.000 -0.050 0.000 0.822 8 A HN 0.359 nan 8.150 nan 0.000 0.447 9 L N -0.426 120.606 121.223 -0.319 0.000 2.056 9 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 9 L C 2.603 179.351 176.870 -0.203 0.000 1.078 9 L CA 2.329 56.965 54.840 -0.339 0.000 0.749 9 L CB -0.932 40.740 42.059 -0.644 0.000 0.901 9 L HN 0.325 nan 8.230 nan 0.000 0.433 10 A N -0.544 122.164 122.820 -0.186 0.000 1.929 10 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 10 A C 2.427 179.974 177.584 -0.061 0.000 1.176 10 A CA 1.527 53.500 52.037 -0.105 0.000 0.628 10 A CB -1.076 17.866 19.000 -0.096 0.000 0.816 10 A HN 0.568 nan 8.150 nan 0.000 0.444 11 A N -0.196 122.587 122.820 -0.061 0.000 1.898 11 A HA -0.015 4.304 4.320 -0.000 0.000 0.216 11 A C 2.057 179.641 177.584 -0.000 0.000 1.181 11 A CA 1.609 53.630 52.037 -0.027 0.000 0.620 11 A CB -0.648 18.335 19.000 -0.027 0.000 0.819 11 A HN 0.873 nan 8.150 nan 0.000 0.442 12 L N -0.066 121.142 121.223 -0.026 0.000 2.263 12 L HA -0.116 4.224 4.340 -0.000 0.000 0.216 12 L C 2.093 179.010 176.870 0.079 0.000 1.111 12 L CA 1.774 56.611 54.840 -0.006 0.000 0.773 12 L CB -0.475 41.519 42.059 -0.109 0.000 0.906 12 L HN 0.133 nan 8.230 nan 0.000 0.439 13 V N -0.029 119.917 119.914 0.054 0.000 2.331 13 V HA -0.203 3.917 4.120 -0.000 0.000 0.242 13 V C 2.413 178.594 176.094 0.145 0.000 1.034 13 V CA 1.868 64.229 62.300 0.101 0.000 1.027 13 V CB -0.359 31.500 31.823 0.060 0.000 0.667 13 V HN 0.468 nan 8.190 nan 0.000 0.457 14 I N -0.142 120.481 120.570 0.088 0.000 2.361 14 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 14 I C 2.447 178.636 176.117 0.119 0.000 1.133 14 I CA 1.267 62.612 61.300 0.075 0.000 1.413 14 I CB -0.625 37.371 38.000 -0.007 0.000 1.073 14 I HN 0.310 nan 8.210 nan 0.000 0.424 15 L N 0.889 122.186 121.223 0.123 0.000 2.056 15 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 15 L C 2.558 179.524 176.870 0.160 0.000 1.078 15 L CA 1.806 56.729 54.840 0.138 0.000 0.749 15 L CB -0.691 41.471 42.059 0.170 0.000 0.901 15 L HN 0.079 nan 8.230 nan 0.000 0.433 16 S N -0.593 115.238 115.700 0.218 0.000 2.348 16 S HA -0.216 4.254 4.470 -0.000 0.000 0.221 16 S C 1.856 176.521 174.600 0.108 0.000 1.033 16 S CA 1.705 60.000 58.200 0.158 0.000 1.010 16 S CB -0.751 62.600 63.200 0.252 0.000 0.891 16 S HN 0.564 nan 8.310 nan 0.000 0.442 17 F N 2.119 122.079 119.950 0.016 0.000 2.091 17 F HA -0.216 4.312 4.527 0.000 0.000 0.299 17 F C 2.187 177.972 175.800 -0.024 0.000 1.103 17 F CA 1.311 59.307 58.000 -0.006 0.000 1.228 17 F CB -0.228 38.772 39.000 0.001 0.000 0.984 17 F HN -0.027 nan 8.300 nan 0.000 0.477 18 V N 0.195 120.304 119.914 0.325 0.000 2.307 18 V HA -0.336 3.784 4.120 -0.000 0.000 0.245 18 V C 2.378 178.509 176.094 0.061 0.000 1.045 18 V CA 1.710 64.117 62.300 0.179 0.000 1.024 18 V CB -0.554 31.326 31.823 0.096 0.000 0.651 18 V HN 0.356 nan 8.190 nan 0.000 0.449 19 M N -0.408 119.200 119.600 0.014 0.000 2.117 19 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 19 M C 2.274 178.497 176.300 -0.128 0.000 1.065 19 M CA 1.662 56.913 55.300 -0.082 0.000 1.114 19 M CB -0.931 31.578 32.600 -0.152 0.000 1.361 19 M HN 0.283 nan 8.290 nan 0.000 0.408 20 V N 0.492 120.331 119.914 -0.125 0.000 2.343 20 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 20 V C 2.304 178.312 176.094 -0.144 0.000 1.051 20 V CA 1.570 63.772 62.300 -0.163 0.000 1.036 20 V CB -0.537 31.167 31.823 -0.198 0.000 0.654 20 V HN 0.401 nan 8.190 nan 0.000 0.451 21 I N 0.139 120.650 120.570 -0.098 0.000 2.761 21 I HA -0.021 4.149 4.170 -0.000 0.000 0.261 21 I C 2.336 178.413 176.117 -0.067 0.000 1.198 21 I CA 1.051 62.311 61.300 -0.067 0.000 1.482 21 I CB -0.751 37.257 38.000 0.015 0.000 1.100 21 I HN 0.380 nan 8.210 nan 0.000 0.445 22 G N 1.023 109.778 108.800 -0.076 0.000 2.605 22 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.215 22 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.215 22 G C 1.615 176.405 174.900 -0.182 0.000 1.279 22 G CA 0.637 45.679 45.100 -0.097 0.000 0.831 22 G HN 0.114 nan 8.290 nan 0.000 0.560 23 V N 2.582 122.344 119.914 -0.254 0.000 2.311 23 V HA -0.228 3.892 4.120 -0.000 0.000 0.259 23 V C 0.422 176.210 176.094 -0.510 0.000 1.086 23 V CA 2.793 64.817 62.300 -0.461 0.000 1.078 23 V CB -1.250 30.327 31.823 -0.411 0.000 0.668 23 V HN 0.319 nan 8.190 nan 0.000 0.452 24 P HA -0.129 nan 4.420 nan 0.000 0.205 24 P C 1.849 179.056 177.300 -0.156 0.000 1.193 24 P CA 2.304 65.293 63.100 -0.184 0.000 0.929 24 P CB -0.353 31.276 31.700 -0.117 0.000 0.772 25 V N -1.730 118.121 119.914 -0.104 0.000 2.636 25 V HA -0.285 3.835 4.120 -0.000 0.000 0.258 25 V C 2.105 178.168 176.094 -0.052 0.000 1.092 25 V CA 1.834 64.103 62.300 -0.053 0.000 1.110 25 V CB -2.353 29.452 31.823 -0.030 0.000 0.685 25 V HN 0.077 nan 8.190 nan 0.000 0.481 26 A N 0.272 123.002 122.820 -0.150 0.000 1.821 26 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 26 A C 2.028 179.574 177.584 -0.064 0.000 1.214 26 A CA 1.882 53.833 52.037 -0.144 0.000 0.608 26 A CB -1.024 17.767 19.000 -0.349 0.000 0.862 26 A HN 0.527 nan 8.150 nan 0.000 0.448 27 Y N 0.503 120.676 120.300 -0.212 0.000 2.403 27 Y HA 0.019 4.569 4.550 -0.001 0.000 0.291 27 Y C 2.709 178.450 175.900 -0.267 0.000 1.143 27 Y CA -0.059 57.722 58.100 -0.532 0.000 1.257 27 Y CB -1.346 36.755 38.460 -0.598 0.000 0.984 27 Y HN 0.350 nan 8.280 nan 0.000 0.550 28 A N 0.359 123.197 122.820 0.031 0.000 1.830 28 A HA -0.142 4.178 4.320 -0.000 0.000 0.214 28 A C 1.496 179.170 177.584 0.149 0.000 1.218 28 A CA 1.387 53.461 52.037 0.063 0.000 0.628 28 A CB -1.309 17.707 19.000 0.026 0.000 0.860 28 A HN 0.358 nan 8.150 nan 0.000 0.454 29 S N 0.457 116.247 115.700 0.150 0.000 2.405 29 S HA 0.428 4.898 4.470 -0.000 0.000 0.291 29 S C -2.433 172.335 174.600 0.280 0.000 1.137 29 S CA -1.112 57.190 58.200 0.170 0.000 1.061 29 S CB 0.692 63.955 63.200 0.104 0.000 1.001 29 S HN 0.211 nan 8.310 nan 0.000 0.507 30 P HA 0.034 nan 4.420 nan 0.000 0.279 30 P C 0.483 177.809 177.300 0.043 0.000 1.451 30 P CA 0.266 63.525 63.100 0.265 0.000 0.783 30 P CB -0.312 31.473 31.700 0.141 0.000 1.490 31 Q N 0.135 119.990 119.800 0.091 0.000 2.557 31 Q HA -0.094 4.246 4.340 -0.000 0.000 0.217 31 Q C 0.675 176.683 176.000 0.013 0.000 0.978 31 Q CA 0.792 56.615 55.803 0.034 0.000 0.950 31 Q CB -0.158 28.609 28.738 0.048 0.000 0.991 31 Q HN 0.525 nan 8.270 nan 0.000 0.533 32 D N -2.664 117.742 120.400 0.009 0.000 2.298 32 D HA -0.171 4.469 4.640 -0.000 0.000 0.040 32 D C 0.025 176.324 176.300 -0.001 0.000 1.474 32 D CA 0.279 54.268 54.000 -0.019 0.000 0.638 32 D CB -1.306 39.520 40.800 0.044 0.000 3.218 32 D HN 0.196 nan 8.370 nan 0.000 0.197 33 W N 3.059 124.390 121.300 0.051 0.000 5.078 33 W HA -0.238 4.422 4.660 0.000 0.000 0.343 33 W C 0.103 176.668 176.519 0.077 0.000 1.232 33 W CA 1.855 59.250 57.345 0.082 0.000 0.864 33 W CB -2.336 27.210 29.460 0.144 0.000 2.304 33 W HN 0.559 nan 8.180 nan 0.000 1.560 34 D N 0.222 120.681 120.400 0.098 0.000 2.602 34 D HA -0.001 4.639 4.640 -0.000 0.000 0.284 34 D C 2.058 178.392 176.300 0.057 0.000 1.065 34 D CA 1.012 55.025 54.000 0.021 0.000 0.923 34 D CB -0.761 39.981 40.800 -0.097 0.000 1.373 34 D HN 0.437 nan 8.370 nan 0.000 0.492 35 R N 0.736 121.268 120.500 0.054 0.000 2.127 35 R HA 0.187 4.527 4.340 -0.000 0.000 0.217 35 R C 2.112 178.462 176.300 0.083 0.000 1.074 35 R CA 1.216 57.348 56.100 0.053 0.000 0.991 35 R CB -0.506 29.816 30.300 0.036 0.000 0.895 35 R HN 0.019 nan 8.270 nan 0.000 0.450 36 S N 0.662 116.431 115.700 0.114 0.000 2.496 36 S HA 0.019 4.489 4.470 -0.000 0.000 0.224 36 S C 1.660 176.355 174.600 0.157 0.000 0.996 36 S CA 0.383 58.655 58.200 0.121 0.000 0.927 36 S CB -0.041 63.230 63.200 0.119 0.000 0.774 36 S HN 0.431 nan 8.310 nan 0.000 0.524 37 K N 0.840 121.363 120.400 0.205 0.000 2.442 37 K HA -0.072 4.248 4.320 -0.000 0.000 0.198 37 K C 2.083 178.806 176.600 0.205 0.000 1.044 37 K CA 1.051 57.482 56.287 0.240 0.000 0.948 37 K CB -0.062 32.591 32.500 0.255 0.000 0.762 37 K HN 0.493 nan 8.250 nan 0.000 0.472 38 Q N 0.247 120.144 119.800 0.162 0.000 2.134 38 Q HA -0.051 4.288 4.340 -0.000 0.000 0.195 38 Q C 1.981 178.106 176.000 0.209 0.000 0.958 38 Q CA 0.565 56.467 55.803 0.164 0.000 0.840 38 Q CB 0.039 28.836 28.738 0.099 0.000 0.918 38 Q HN 0.302 nan 8.270 nan 0.000 0.467 39 L N 0.641 121.948 121.223 0.140 0.000 1.955 39 L HA -0.228 4.112 4.340 -0.000 0.000 0.213 39 L C 2.565 179.489 176.870 0.091 0.000 1.072 39 L CA 1.256 56.158 54.840 0.102 0.000 0.755 39 L CB -0.737 41.361 42.059 0.065 0.000 0.888 39 L HN 0.268 nan 8.230 nan 0.000 0.432 40 I N -0.441 120.175 120.570 0.078 0.000 2.194 40 I HA -0.362 3.807 4.170 -0.000 0.000 0.246 40 I C 2.626 178.775 176.117 0.053 0.000 1.093 40 I CA 1.727 63.045 61.300 0.031 0.000 1.355 40 I CB -0.335 37.674 38.000 0.015 0.000 1.046 40 I HN 0.207 nan 8.210 nan 0.000 0.413 41 F N 1.545 121.520 119.950 0.042 0.000 2.126 41 F HA -0.236 4.290 4.527 -0.000 0.000 0.299 41 F C 2.169 177.999 175.800 0.051 0.000 1.096 41 F CA 1.717 59.748 58.000 0.051 0.000 1.255 41 F CB -0.272 38.763 39.000 0.058 0.000 0.997 41 F HN -0.096 nan 8.300 nan 0.000 0.479 42 L N -0.183 121.007 121.223 -0.055 0.000 2.109 42 L HA -0.065 4.274 4.340 -0.000 0.000 0.207 42 L C 2.791 179.581 176.870 -0.134 0.000 1.086 42 L CA 1.115 55.886 54.840 -0.115 0.000 0.760 42 L CB -1.557 40.559 42.059 0.095 0.000 0.910 42 L HN 0.363 nan 8.230 nan 0.000 0.437 43 G N -0.632 108.123 108.800 -0.075 0.000 2.404 43 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.215 43 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.215 43 G C 1.723 176.594 174.900 -0.047 0.000 1.174 43 G CA 0.858 45.934 45.100 -0.040 0.000 0.780 43 G HN 0.325 nan 8.290 nan 0.000 0.537 44 S N 0.869 116.492 115.700 -0.128 0.000 2.343 44 S HA -0.077 4.393 4.470 -0.000 0.000 0.219 44 S C 2.547 177.101 174.600 -0.076 0.000 1.033 44 S CA 1.361 59.496 58.200 -0.108 0.000 1.014 44 S CB -0.944 62.172 63.200 -0.140 0.000 0.915 44 S HN 0.530 nan 8.310 nan 0.000 0.435 45 G N 2.193 110.800 108.800 -0.322 0.000 2.491 45 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 45 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 45 G C 1.418 176.270 174.900 -0.080 0.000 1.180 45 G CA 1.244 46.179 45.100 -0.275 0.000 0.774 45 G HN 0.386 nan 8.290 nan 0.000 0.562 46 L N -0.322 120.861 121.223 -0.067 0.000 1.978 46 L HA -0.107 4.232 4.340 -0.000 0.000 0.218 46 L C 2.447 179.366 176.870 0.082 0.000 1.075 46 L CA 2.279 57.127 54.840 0.013 0.000 0.767 46 L CB -0.959 41.115 42.059 0.025 0.000 0.890 46 L HN 0.428 nan 8.230 nan 0.000 0.434 47 W N 0.451 121.710 121.300 -0.069 0.000 2.290 47 W HA -0.333 4.327 4.660 -0.001 0.000 0.328 47 W C 2.533 179.034 176.519 -0.031 0.000 1.272 47 W CA 3.035 60.354 57.345 -0.044 0.000 1.262 47 W CB -0.547 28.884 29.460 -0.047 0.000 1.151 47 W HN 0.255 nan 8.180 nan 0.000 0.473 48 I N 0.224 120.879 120.570 0.142 0.000 2.151 48 I HA -0.399 3.771 4.170 -0.000 0.000 0.243 48 I C 2.589 178.654 176.117 -0.086 0.000 1.080 48 I CA 1.777 63.071 61.300 -0.009 0.000 1.339 48 I CB -1.253 36.798 38.000 0.086 0.000 1.039 48 I HN 0.139 nan 8.210 nan 0.000 0.409 49 A N 0.854 123.650 122.820 -0.040 0.000 1.865 49 A HA -0.209 4.110 4.320 -0.000 0.000 0.217 49 A C 2.321 179.862 177.584 -0.071 0.000 1.191 49 A CA 1.584 53.600 52.037 -0.035 0.000 0.623 49 A CB -0.999 17.995 19.000 -0.010 0.000 0.826 49 A HN 0.372 nan 8.150 nan 0.000 0.444 50 L N -0.538 120.621 121.223 -0.105 0.000 2.021 50 L HA -0.245 4.094 4.340 -0.000 0.000 0.215 50 L C 2.600 179.353 176.870 -0.195 0.000 1.074 50 L CA 1.678 56.433 54.840 -0.141 0.000 0.760 50 L CB -0.486 41.468 42.059 -0.175 0.000 0.889 50 L HN 0.285 nan 8.230 nan 0.000 0.433 51 V N -0.186 119.526 119.914 -0.337 0.000 2.332 51 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 51 V C 2.298 178.305 176.094 -0.145 0.000 1.055 51 V CA 1.829 63.928 62.300 -0.335 0.000 1.038 51 V CB -0.431 31.082 31.823 -0.517 0.000 0.651 51 V HN 0.367 nan 8.190 nan 0.000 0.450 52 L N -0.653 120.505 121.223 -0.107 0.000 2.141 52 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 52 L C 2.391 179.269 176.870 0.013 0.000 1.094 52 L CA 0.833 55.654 54.840 -0.032 0.000 0.763 52 L CB -0.630 41.415 42.059 -0.023 0.000 0.908 52 L HN 0.204 nan 8.230 nan 0.000 0.437 53 V N -0.741 119.177 119.914 0.006 0.000 2.244 53 V HA -0.230 3.890 4.120 -0.000 0.000 0.244 53 V C 2.403 178.569 176.094 0.120 0.000 1.042 53 V CA 1.603 63.937 62.300 0.057 0.000 1.006 53 V CB -0.313 31.529 31.823 0.032 0.000 0.641 53 V HN 0.175 nan 8.190 nan 0.000 0.446 54 V N 0.994 120.965 119.914 0.094 0.000 2.407 54 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 54 V C 2.551 178.774 176.094 0.216 0.000 1.055 54 V CA 2.035 64.464 62.300 0.214 0.000 1.049 54 V CB -1.576 30.290 31.823 0.071 0.000 0.662 54 V HN 0.614 nan 8.190 nan 0.000 0.455 55 G N 0.302 109.171 108.800 0.115 0.000 2.604 55 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 55 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 55 G C 1.657 176.695 174.900 0.229 0.000 1.265 55 G CA 1.370 46.553 45.100 0.138 0.000 0.804 55 G HN 0.353 nan 8.290 nan 0.000 0.579 56 V N 0.748 120.762 119.914 0.167 0.000 2.332 56 V HA -0.134 3.985 4.120 -0.000 0.000 0.248 56 V C 2.712 178.907 176.094 0.169 0.000 1.055 56 V CA 1.592 63.980 62.300 0.146 0.000 1.038 56 V CB -0.524 31.363 31.823 0.107 0.000 0.651 56 V HN 0.296 nan 8.190 nan 0.000 0.450 57 L N 1.355 122.707 121.223 0.214 0.000 2.362 57 L HA -0.106 4.234 4.340 -0.000 0.000 0.219 57 L C 2.215 179.027 176.870 -0.096 0.000 1.134 57 L CA 1.737 56.724 54.840 0.245 0.000 0.807 57 L CB -1.156 41.110 42.059 0.344 0.000 0.927 57 L HN 0.486 nan 8.230 nan 0.000 0.447 58 N N -0.107 118.479 118.700 -0.189 0.000 2.142 58 N HA -0.256 4.484 4.740 -0.000 0.000 0.186 58 N C 1.766 176.909 175.510 -0.610 0.000 1.023 58 N CA 1.555 54.264 53.050 -0.567 0.000 0.852 58 N CB -0.383 37.827 38.487 -0.462 0.000 0.998 58 N HN 0.419 nan 8.380 nan 0.000 0.424 59 F N -0.247 119.452 119.950 -0.419 0.000 2.664 59 F HA 0.015 4.542 4.527 -0.000 0.000 0.297 59 F C 1.169 176.640 175.800 -0.548 0.000 1.164 59 F CA 0.496 58.201 58.000 -0.490 0.000 1.472 59 F CB -0.138 38.521 39.000 -0.568 0.000 1.108 59 F HN 0.016 nan 8.300 nan 0.000 0.596 60 F N -2.104 117.802 119.950 -0.074 0.000 2.622 60 F HA 0.075 4.602 4.527 -0.000 0.000 0.288 60 F C 1.902 177.609 175.800 -0.155 0.000 1.120 60 F CA 0.113 58.065 58.000 -0.080 0.000 1.423 60 F CB -0.734 38.235 39.000 -0.052 0.000 1.127 60 F HN -0.266 nan 8.300 nan 0.000 0.588 61 V N -0.671 119.146 119.914 -0.162 0.000 2.436 61 V HA 0.037 4.157 4.120 -0.000 0.000 0.240 61 V C 0.901 176.882 176.094 -0.188 0.000 1.040 61 V CA 0.757 62.927 62.300 -0.217 0.000 1.052 61 V CB -0.615 30.917 31.823 -0.485 0.000 0.707 61 V HN -0.037 nan 8.190 nan 0.000 0.469 62 V N 0.000 119.747 119.914 -0.279 0.000 0.000 62 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 62 V CA 0.000 62.174 62.300 -0.210 0.000 0.000 62 V CB 0.000 31.695 31.823 -0.212 0.000 0.000 62 V HN 0.000 nan 8.190 nan 0.000 0.000