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 3a0h_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 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.485 32.600 -0.192 0.000 1.302 2 T N 0.340 114.897 114.554 0.005 0.000 2.942 2 T HA 0.151 4.501 4.350 -0.000 0.000 0.265 2 T C 1.649 176.409 174.700 0.101 0.000 1.062 2 T CA 1.525 63.660 62.100 0.059 0.000 1.139 2 T CB -0.027 68.853 68.868 0.020 0.000 0.883 2 T HN 0.300 nan 8.240 nan 0.000 0.468 3 I N 0.747 121.350 120.570 0.055 0.000 2.429 3 I HA 0.052 4.222 4.170 -0.000 0.000 0.247 3 I C 2.282 178.428 176.117 0.047 0.000 1.099 3 I CA 0.740 62.065 61.300 0.041 0.000 1.422 3 I CB -0.194 37.814 38.000 0.013 0.000 1.112 3 I HN 0.311 nan 8.210 nan 0.000 0.430 4 L N 0.404 121.659 121.223 0.054 0.000 2.046 4 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 4 L C 2.340 179.265 176.870 0.093 0.000 1.077 4 L CA 1.866 56.739 54.840 0.054 0.000 0.747 4 L CB -1.324 40.763 42.059 0.045 0.000 0.896 4 L HN 0.131 nan 8.230 nan 0.000 0.432 5 F N 1.918 121.852 119.950 -0.028 0.000 2.043 5 F HA -0.292 4.235 4.527 -0.000 0.000 0.297 5 F C 2.662 178.443 175.800 -0.031 0.000 1.121 5 F CA 2.458 60.441 58.000 -0.028 0.000 1.199 5 F CB -0.946 38.042 39.000 -0.021 0.000 0.968 5 F HN 0.506 nan 8.300 nan 0.000 0.478 6 Q N 0.003 119.694 119.800 -0.182 0.000 2.308 6 Q HA -0.207 4.133 4.340 -0.000 0.000 0.209 6 Q C 2.056 177.910 176.000 -0.242 0.000 0.985 6 Q CA 2.029 57.650 55.803 -0.303 0.000 0.881 6 Q CB -0.778 27.895 28.738 -0.108 0.000 0.917 6 Q HN 0.522 nan 8.270 nan 0.000 0.443 7 L N -0.058 121.073 121.223 -0.153 0.000 2.249 7 L HA 0.126 4.466 4.340 -0.000 0.000 0.207 7 L C 2.556 179.347 176.870 -0.131 0.000 1.090 7 L CA 0.456 55.228 54.840 -0.113 0.000 0.802 7 L CB -0.471 41.552 42.059 -0.060 0.000 0.947 7 L HN 0.227 nan 8.230 nan 0.000 0.453 8 A N 0.731 123.463 122.820 -0.146 0.000 1.877 8 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 8 A C 2.196 179.660 177.584 -0.201 0.000 1.186 8 A CA 1.709 53.674 52.037 -0.120 0.000 0.620 8 A CB -0.558 18.428 19.000 -0.022 0.000 0.822 8 A HN 0.318 nan 8.150 nan 0.000 0.443 9 L N -0.405 120.584 121.223 -0.390 0.000 2.072 9 L HA 0.141 4.481 4.340 -0.000 0.000 0.205 9 L C 2.479 179.196 176.870 -0.256 0.000 1.079 9 L CA 2.203 56.811 54.840 -0.386 0.000 0.752 9 L CB -0.852 40.820 42.059 -0.645 0.000 0.906 9 L HN 0.275 nan 8.230 nan 0.000 0.436 10 A N -0.468 122.211 122.820 -0.235 0.000 2.125 10 A HA 0.055 4.375 4.320 -0.000 0.000 0.219 10 A C 2.359 179.877 177.584 -0.110 0.000 1.156 10 A CA 1.401 53.348 52.037 -0.150 0.000 0.671 10 A CB -0.938 17.984 19.000 -0.130 0.000 0.794 10 A HN 0.612 nan 8.150 nan 0.000 0.459 11 A N -0.092 122.659 122.820 -0.115 0.000 1.854 11 A HA 0.045 4.365 4.320 -0.000 0.000 0.214 11 A C 2.008 179.545 177.584 -0.078 0.000 1.192 11 A CA 1.464 53.454 52.037 -0.079 0.000 0.611 11 A CB -0.694 18.265 19.000 -0.069 0.000 0.832 11 A HN 0.846 nan 8.150 nan 0.000 0.442 12 L N 0.381 121.530 121.223 -0.123 0.000 2.197 12 L HA -0.151 4.189 4.340 -0.000 0.000 0.215 12 L C 2.083 178.858 176.870 -0.159 0.000 1.095 12 L CA 2.152 56.883 54.840 -0.181 0.000 0.764 12 L CB -0.521 41.387 42.059 -0.251 0.000 0.897 12 L HN 0.169 nan 8.230 nan 0.000 0.436 13 V N -0.672 119.183 119.914 -0.098 0.000 2.500 13 V HA -0.124 3.996 4.120 -0.000 0.000 0.243 13 V C 2.366 178.495 176.094 0.060 0.000 1.039 13 V CA 1.571 63.855 62.300 -0.026 0.000 1.053 13 V CB -0.456 31.354 31.823 -0.021 0.000 0.695 13 V HN 0.401 nan 8.190 nan 0.000 0.463 14 I N -0.137 120.443 120.570 0.017 0.000 2.830 14 I HA -0.140 4.030 4.170 -0.000 0.000 0.263 14 I C 2.250 178.398 176.117 0.052 0.000 1.230 14 I CA 1.219 62.525 61.300 0.010 0.000 1.480 14 I CB -0.174 37.795 38.000 -0.051 0.000 1.095 14 I HN 0.276 nan 8.210 nan 0.000 0.455 15 L N -0.080 121.180 121.223 0.061 0.000 2.209 15 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 15 L C 2.435 179.436 176.870 0.218 0.000 1.094 15 L CA 1.077 55.985 54.840 0.114 0.000 0.790 15 L CB 0.078 42.193 42.059 0.093 0.000 0.932 15 L HN 0.176 nan 8.230 nan 0.000 0.447 16 S N -0.363 115.462 115.700 0.208 0.000 2.395 16 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 16 S C 1.666 176.436 174.600 0.283 0.000 1.027 16 S CA 0.800 59.190 58.200 0.317 0.000 0.965 16 S CB -0.323 63.005 63.200 0.214 0.000 0.812 16 S HN 0.463 nan 8.310 nan 0.000 0.482 17 F N 2.053 122.046 119.950 0.071 0.000 2.171 17 F HA -0.166 4.361 4.527 0.000 0.000 0.300 17 F C 2.056 177.886 175.800 0.049 0.000 1.090 17 F CA 0.763 58.791 58.000 0.046 0.000 1.293 17 F CB -0.022 38.991 39.000 0.021 0.000 1.013 17 F HN -0.025 nan 8.300 nan 0.000 0.486 18 V N 0.419 120.533 119.914 0.333 0.000 2.231 18 V HA -0.333 3.787 4.120 -0.000 0.000 0.240 18 V C 2.374 178.573 176.094 0.176 0.000 1.039 18 V CA 1.840 64.261 62.300 0.202 0.000 0.998 18 V CB -0.542 31.353 31.823 0.121 0.000 0.639 18 V HN 0.296 nan 8.190 nan 0.000 0.451 19 M N -0.471 119.236 119.600 0.178 0.000 2.153 19 M HA -0.229 4.251 4.480 -0.000 0.000 0.253 19 M C 2.046 178.390 176.300 0.073 0.000 1.081 19 M CA 1.833 57.207 55.300 0.123 0.000 1.076 19 M CB -0.959 31.743 32.600 0.171 0.000 1.350 19 M HN 0.288 nan 8.290 nan 0.000 0.401 20 V N 0.644 120.620 119.914 0.103 0.000 2.221 20 V HA -0.281 3.839 4.120 -0.000 0.000 0.240 20 V C 2.342 178.454 176.094 0.031 0.000 1.041 20 V CA 1.881 64.204 62.300 0.039 0.000 0.991 20 V CB -0.547 31.284 31.823 0.014 0.000 0.634 20 V HN 0.390 nan 8.190 nan 0.000 0.450 21 I N 0.604 121.219 120.570 0.076 0.000 2.290 21 I HA -0.280 3.890 4.170 -0.000 0.000 0.253 21 I C 2.351 178.504 176.117 0.061 0.000 1.112 21 I CA 1.630 62.975 61.300 0.075 0.000 1.377 21 I CB -1.257 36.827 38.000 0.140 0.000 1.060 21 I HN 0.494 nan 8.210 nan 0.000 0.428 22 G N 1.149 109.991 108.800 0.069 0.000 2.808 22 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.211 22 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.211 22 G C 1.591 176.528 174.900 0.061 0.000 1.364 22 G CA 1.111 46.252 45.100 0.069 0.000 0.824 22 G HN 0.190 nan 8.290 nan 0.000 0.630 23 V N 2.582 122.516 119.914 0.033 0.000 2.311 23 V HA -0.212 3.908 4.120 -0.000 0.000 0.256 23 V C 0.527 176.576 176.094 -0.075 0.000 1.077 23 V CA 2.771 65.070 62.300 -0.001 0.000 1.067 23 V CB -1.194 30.504 31.823 -0.207 0.000 0.659 23 V HN 0.310 nan 8.190 nan 0.000 0.451 24 P HA -0.136 nan 4.420 nan 0.000 0.212 24 P C 1.933 179.250 177.300 0.029 0.000 1.178 24 P CA 1.674 64.731 63.100 -0.072 0.000 0.915 24 P CB -0.150 31.521 31.700 -0.049 0.000 0.788 25 V N -0.179 119.768 119.914 0.054 0.000 2.392 25 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 25 V C 2.373 178.545 176.094 0.129 0.000 1.059 25 V CA 2.149 64.497 62.300 0.079 0.000 1.051 25 V CB -1.817 30.048 31.823 0.071 0.000 0.658 25 V HN 0.113 nan 8.190 nan 0.000 0.455 26 A N -0.472 122.459 122.820 0.186 0.000 1.842 26 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 26 A C 2.081 179.859 177.584 0.323 0.000 1.206 26 A CA 2.246 54.445 52.037 0.271 0.000 0.630 26 A CB -1.072 18.146 19.000 0.363 0.000 0.839 26 A HN 0.601 nan 8.150 nan 0.000 0.447 27 Y N -0.248 120.087 120.300 0.058 0.000 2.403 27 Y HA -0.096 4.454 4.550 -0.000 0.000 0.291 27 Y C 2.792 178.712 175.900 0.032 0.000 1.143 27 Y CA 0.191 58.322 58.100 0.051 0.000 1.257 27 Y CB -0.256 38.223 38.460 0.031 0.000 0.984 27 Y HN 0.408 nan 8.280 nan 0.000 0.550 28 A N 0.144 123.086 122.820 0.203 0.000 1.854 28 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 28 A C 1.531 179.165 177.584 0.084 0.000 1.192 28 A CA 1.104 53.207 52.037 0.110 0.000 0.611 28 A CB -0.779 18.271 19.000 0.083 0.000 0.832 28 A HN 0.283 nan 8.150 nan 0.000 0.442 29 S N -0.001 115.757 115.700 0.097 0.000 2.592 29 S HA 0.470 4.940 4.470 -0.000 0.000 0.305 29 S C -2.305 172.356 174.600 0.102 0.000 1.118 29 S CA -1.225 57.025 58.200 0.082 0.000 1.075 29 S CB 0.808 64.056 63.200 0.079 0.000 1.107 29 S HN 0.177 nan 8.310 nan 0.000 0.503 30 P HA -0.073 nan 4.420 nan 0.000 0.242 30 P C 1.584 179.002 177.300 0.197 0.000 1.197 30 P CA 0.312 63.466 63.100 0.091 0.000 0.765 30 P CB -0.024 31.630 31.700 -0.077 0.000 0.936 31 Q N 0.635 120.522 119.800 0.144 0.000 2.135 31 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 31 Q C -0.181 175.933 176.000 0.190 0.000 0.981 31 Q CA 1.715 57.609 55.803 0.152 0.000 0.856 31 Q CB -1.046 27.746 28.738 0.089 0.000 0.902 31 Q HN 0.316 nan 8.270 nan 0.000 0.425 32 D N 0.237 120.735 120.400 0.164 0.000 2.892 32 D HA 0.038 4.678 4.640 -0.000 0.000 0.291 32 D C 0.872 177.240 176.300 0.114 0.000 1.341 32 D CA -0.472 53.588 54.000 0.100 0.000 0.844 32 D CB -0.404 40.432 40.800 0.061 0.000 1.093 32 D HN 0.485 nan 8.370 nan 0.000 0.480 33 W N 1.233 122.518 121.300 -0.025 0.000 2.467 33 W HA -0.068 4.592 4.660 0.000 0.000 0.275 33 W C 0.362 176.852 176.519 -0.049 0.000 1.239 33 W CA 1.052 58.364 57.345 -0.056 0.000 1.266 33 W CB -0.780 28.632 29.460 -0.079 0.000 1.112 33 W HN 0.064 nan 8.180 nan 0.000 0.576 34 D N 1.359 121.340 120.400 -0.698 0.000 2.194 34 D HA -0.154 4.486 4.640 -0.000 0.000 0.204 34 D C 2.108 178.191 176.300 -0.362 0.000 0.964 34 D CA 1.819 55.346 54.000 -0.787 0.000 0.846 34 D CB -0.570 39.774 40.800 -0.760 0.000 0.962 34 D HN 0.370 nan 8.370 nan 0.000 0.490 35 R N -0.281 120.102 120.500 -0.196 0.000 2.121 35 R HA 0.263 4.603 4.340 -0.000 0.000 0.206 35 R C 2.114 178.379 176.300 -0.058 0.000 1.094 35 R CA 0.652 56.685 56.100 -0.112 0.000 1.055 35 R CB -0.817 29.444 30.300 -0.065 0.000 0.964 35 R HN 0.011 nan 8.270 nan 0.000 0.473 36 S N 1.391 117.081 115.700 -0.017 0.000 2.442 36 S HA -0.144 4.326 4.470 -0.000 0.000 0.236 36 S C 1.639 176.268 174.600 0.049 0.000 1.007 36 S CA 1.499 59.720 58.200 0.034 0.000 0.965 36 S CB -0.237 63.005 63.200 0.070 0.000 0.773 36 S HN 0.543 nan 8.310 nan 0.000 0.504 37 K N 0.149 120.550 120.400 0.002 0.000 2.144 37 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 37 K C 1.971 178.635 176.600 0.107 0.000 1.047 37 K CA 1.844 58.147 56.287 0.026 0.000 0.927 37 K CB -0.308 32.125 32.500 -0.110 0.000 0.716 37 K HN 0.224 nan 8.250 nan 0.000 0.454 38 Q N 0.759 120.580 119.800 0.034 0.000 2.302 38 Q HA 0.191 4.531 4.340 -0.000 0.000 0.202 38 Q C 1.925 177.991 176.000 0.111 0.000 0.936 38 Q CA 0.838 56.676 55.803 0.058 0.000 0.886 38 Q CB 0.096 28.819 28.738 -0.025 0.000 0.986 38 Q HN 0.461 nan 8.270 nan 0.000 0.487 39 L N -0.497 120.778 121.223 0.087 0.000 2.376 39 L HA -0.017 4.323 4.340 -0.000 0.000 0.219 39 L C 1.714 178.648 176.870 0.107 0.000 1.133 39 L CA 0.634 55.525 54.840 0.086 0.000 0.816 39 L CB -0.229 41.872 42.059 0.069 0.000 0.933 39 L HN 0.200 nan 8.230 nan 0.000 0.449 40 I N -1.681 118.975 120.570 0.142 0.000 2.703 40 I HA -0.133 4.037 4.170 -0.000 0.000 0.259 40 I C 1.890 178.058 176.117 0.085 0.000 1.151 40 I CA 0.895 62.270 61.300 0.125 0.000 1.470 40 I CB 0.070 38.180 38.000 0.184 0.000 1.112 40 I HN 0.097 nan 8.210 nan 0.000 0.437 41 F N 0.280 120.233 119.950 0.006 0.000 2.664 41 F HA -0.017 4.510 4.527 0.000 0.000 0.296 41 F C 1.971 177.778 175.800 0.012 0.000 1.125 41 F CA 0.380 58.380 58.000 -0.001 0.000 1.444 41 F CB -0.043 38.953 39.000 -0.006 0.000 1.114 41 F HN -0.041 nan 8.300 nan 0.000 0.576 42 L N 0.423 121.758 121.223 0.187 0.000 1.932 42 L HA -0.068 4.272 4.340 -0.000 0.000 0.217 42 L C 2.488 179.422 176.870 0.107 0.000 1.077 42 L CA 2.563 57.478 54.840 0.125 0.000 0.765 42 L CB -1.480 40.637 42.059 0.097 0.000 0.888 42 L HN 0.121 nan 8.230 nan 0.000 0.433 43 G N -1.438 107.418 108.800 0.094 0.000 2.446 43 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 43 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 43 G C 1.459 176.431 174.900 0.120 0.000 1.168 43 G CA 1.105 46.281 45.100 0.126 0.000 0.771 43 G HN 0.545 nan 8.290 nan 0.000 0.551 44 S N 0.709 116.387 115.700 -0.036 0.000 2.452 44 S HA -0.244 4.226 4.470 -0.000 0.000 0.253 44 S C 2.474 177.081 174.600 0.011 0.000 1.061 44 S CA 1.895 60.003 58.200 -0.154 0.000 1.273 44 S CB -1.237 61.763 63.200 -0.334 0.000 1.191 44 S HN 0.624 nan 8.310 nan 0.000 0.430 45 G N 0.958 109.775 108.800 0.028 0.000 2.442 45 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.219 45 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.219 45 G C 1.374 176.352 174.900 0.131 0.000 1.141 45 G CA 1.108 46.259 45.100 0.085 0.000 0.763 45 G HN 0.420 nan 8.290 nan 0.000 0.554 46 L N -1.171 120.136 121.223 0.141 0.000 2.201 46 L HA 0.191 4.531 4.340 -0.000 0.000 0.212 46 L C 2.231 179.217 176.870 0.194 0.000 1.105 46 L CA 1.227 56.152 54.840 0.140 0.000 0.775 46 L CB -0.393 41.739 42.059 0.121 0.000 0.913 46 L HN 0.446 nan 8.230 nan 0.000 0.440 47 W N -0.366 120.936 121.300 0.004 0.000 2.452 47 W HA -0.088 4.572 4.660 -0.000 0.000 0.313 47 W C 2.213 178.731 176.519 -0.002 0.000 1.176 47 W CA 1.009 58.354 57.345 -0.001 0.000 1.350 47 W CB -0.045 29.409 29.460 -0.009 0.000 1.148 47 W HN 0.087 nan 8.180 nan 0.000 0.498 48 I N 1.674 122.589 120.570 0.575 0.000 2.163 48 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 48 I C 2.630 178.857 176.117 0.182 0.000 1.085 48 I CA 2.207 63.743 61.300 0.392 0.000 1.347 48 I CB -1.463 36.676 38.000 0.232 0.000 1.044 48 I HN 0.155 nan 8.210 nan 0.000 0.408 49 A N -0.238 122.669 122.820 0.146 0.000 1.902 49 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 49 A C 2.385 180.000 177.584 0.052 0.000 1.181 49 A CA 1.485 53.575 52.037 0.087 0.000 0.623 49 A CB -0.980 18.069 19.000 0.082 0.000 0.818 49 A HN 0.430 nan 8.150 nan 0.000 0.443 50 L N -0.446 120.803 121.223 0.044 0.000 2.201 50 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 50 L C 2.320 179.145 176.870 -0.077 0.000 1.105 50 L CA 0.736 55.563 54.840 -0.022 0.000 0.775 50 L CB -0.075 41.953 42.059 -0.052 0.000 0.913 50 L HN 0.289 nan 8.230 nan 0.000 0.440 51 V N -0.611 119.247 119.914 -0.093 0.000 2.346 51 V HA -0.234 3.886 4.120 -0.000 0.000 0.244 51 V C 2.197 178.259 176.094 -0.053 0.000 1.037 51 V CA 1.092 63.316 62.300 -0.127 0.000 1.029 51 V CB -0.208 31.515 31.823 -0.166 0.000 0.663 51 V HN 0.273 nan 8.190 nan 0.000 0.454 52 L N -0.316 120.904 121.223 -0.006 0.000 2.265 52 L HA -0.125 4.215 4.340 -0.000 0.000 0.215 52 L C 2.277 179.135 176.870 -0.019 0.000 1.117 52 L CA 1.257 56.097 54.840 0.001 0.000 0.782 52 L CB -0.738 41.340 42.059 0.032 0.000 0.914 52 L HN 0.133 nan 8.230 nan 0.000 0.441 53 V N -1.376 118.533 119.914 -0.009 0.000 2.323 53 V HA -0.215 3.905 4.120 -0.000 0.000 0.244 53 V C 2.270 178.367 176.094 0.006 0.000 1.041 53 V CA 1.439 63.742 62.300 0.005 0.000 1.025 53 V CB -0.183 31.650 31.823 0.018 0.000 0.656 53 V HN 0.216 nan 8.190 nan 0.000 0.451 54 V N 0.924 120.847 119.914 0.015 0.000 2.867 54 V HA -0.144 3.976 4.120 -0.000 0.000 0.260 54 V C 2.313 178.348 176.094 -0.098 0.000 1.099 54 V CA 1.505 63.871 62.300 0.111 0.000 1.122 54 V CB -1.700 30.170 31.823 0.078 0.000 0.708 54 V HN 0.603 nan 8.190 nan 0.000 0.490 55 G N 0.805 109.507 108.800 -0.164 0.000 2.981 55 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.199 55 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.199 55 G C 1.441 175.937 174.900 -0.672 0.000 1.434 55 G CA 1.248 46.148 45.100 -0.333 0.000 0.800 55 G HN 0.330 nan 8.290 nan 0.000 0.702 56 V N 1.139 120.835 119.914 -0.363 0.000 2.982 56 V HA -0.094 4.026 4.120 -0.000 0.000 0.265 56 V C 2.749 178.686 176.094 -0.262 0.000 1.122 56 V CA 1.129 63.259 62.300 -0.282 0.000 1.143 56 V CB -0.508 31.293 31.823 -0.037 0.000 0.726 56 V HN 0.345 nan 8.190 nan 0.000 0.507 57 L N 0.260 121.319 121.223 -0.273 0.000 2.023 57 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 57 L C 2.520 179.027 176.870 -0.606 0.000 1.073 57 L CA 1.889 56.575 54.840 -0.256 0.000 0.745 57 L CB -0.516 41.517 42.059 -0.044 0.000 0.900 57 L HN 0.441 nan 8.230 nan 0.000 0.435 58 N N 0.516 118.760 118.700 -0.760 0.000 2.166 58 N HA -0.223 4.517 4.740 -0.000 0.000 0.186 58 N C 1.170 176.501 175.510 -0.297 0.000 1.019 58 N CA 1.388 54.038 53.050 -0.667 0.000 0.856 58 N CB -0.187 38.058 38.487 -0.403 0.000 0.993 58 N HN 0.139 nan 8.380 nan 0.000 0.426 59 F N -0.819 119.009 119.950 -0.204 0.000 2.703 59 F HA 0.231 4.758 4.527 -0.000 0.000 0.299 59 F C 0.587 176.243 175.800 -0.240 0.000 1.229 59 F CA -0.117 57.752 58.000 -0.219 0.000 1.430 59 F CB -0.827 38.008 39.000 -0.275 0.000 1.053 59 F HN 0.000 nan 8.300 nan 0.000 0.513 60 F N -1.989 117.905 119.950 -0.093 0.000 2.925 60 F HA 0.244 4.771 4.527 -0.000 0.000 0.359 60 F C 1.541 177.267 175.800 -0.123 0.000 1.038 60 F CA -0.245 57.696 58.000 -0.099 0.000 1.130 60 F CB 0.126 39.054 39.000 -0.121 0.000 1.093 60 F HN -0.137 nan 8.300 nan 0.000 0.561 61 V N -0.219 119.699 119.914 0.006 0.000 3.635 61 V HA 0.397 4.517 4.120 -0.000 0.000 0.266 61 V C 0.191 176.292 176.094 0.011 0.000 1.316 61 V CA 1.075 63.361 62.300 -0.024 0.000 1.060 61 V CB 0.610 32.377 31.823 -0.094 0.000 0.820 61 V HN -0.116 nan 8.190 nan 0.000 0.447 62 V N 0.000 119.922 119.914 0.013 0.000 0.000 62 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 62 V CA 0.000 62.319 62.300 0.031 0.000 0.000 62 V CB 0.000 31.842 31.823 0.032 0.000 0.000 62 V HN 0.000 nan 8.190 nan 0.000 0.000