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 3bz1_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 0.000 176.371 176.300 0.119 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 T N 1.290 115.907 114.554 0.105 0.000 2.639 2 T HA 0.053 4.403 4.350 0.000 0.000 0.261 2 T C 1.730 176.538 174.700 0.180 0.000 1.053 2 T CA 2.129 64.326 62.100 0.161 0.000 1.158 2 T CB -0.466 68.464 68.868 0.102 0.000 0.863 2 T HN 0.422 nan 8.240 nan 0.000 0.413 3 I N 1.039 121.668 120.570 0.098 0.000 2.264 3 I HA -0.148 4.022 4.170 0.000 0.000 0.248 3 I C 2.378 178.531 176.117 0.061 0.000 1.111 3 I CA 0.772 62.109 61.300 0.062 0.000 1.382 3 I CB -0.403 37.617 38.000 0.034 0.000 1.060 3 I HN 0.148 nan 8.210 nan 0.000 0.418 4 L N 0.591 121.862 121.223 0.080 0.000 2.079 4 L HA -0.255 4.085 4.340 0.000 0.000 0.210 4 L C 2.179 179.119 176.870 0.115 0.000 1.081 4 L CA 1.898 56.785 54.840 0.078 0.000 0.752 4 L CB -0.933 41.172 42.059 0.077 0.000 0.896 4 L HN 0.216 nan 8.230 nan 0.000 0.433 5 F N 0.187 120.148 119.950 0.018 0.000 2.149 5 F HA -0.113 4.414 4.527 -0.000 0.000 0.294 5 F C 2.394 178.197 175.800 0.005 0.000 1.095 5 F CA 1.597 59.609 58.000 0.020 0.000 1.276 5 F CB -0.445 38.574 39.000 0.031 0.000 1.023 5 F HN 0.215 nan 8.300 nan 0.000 0.480 6 Q N 0.391 120.074 119.800 -0.194 0.000 2.224 6 Q HA -0.132 4.208 4.340 0.000 0.000 0.203 6 Q C 2.289 178.163 176.000 -0.211 0.000 0.970 6 Q CA 1.423 57.056 55.803 -0.283 0.000 0.865 6 Q CB -0.164 28.524 28.738 -0.083 0.000 0.922 6 Q HN 0.486 nan 8.270 nan 0.000 0.445 7 L N 0.006 121.154 121.223 -0.124 0.000 1.988 7 L HA -0.142 4.198 4.340 0.000 0.000 0.207 7 L C 2.572 179.376 176.870 -0.110 0.000 1.071 7 L CA 1.059 55.848 54.840 -0.085 0.000 0.744 7 L CB -0.828 41.209 42.059 -0.037 0.000 0.893 7 L HN 0.208 nan 8.230 nan 0.000 0.433 8 A N 0.211 122.963 122.820 -0.113 0.000 1.892 8 A HA -0.261 4.059 4.320 0.000 0.000 0.218 8 A C 2.201 179.680 177.584 -0.174 0.000 1.188 8 A CA 2.040 54.012 52.037 -0.108 0.000 0.631 8 A CB -0.822 18.145 19.000 -0.054 0.000 0.822 8 A HN 0.358 nan 8.150 nan 0.000 0.447 9 L N -0.413 120.616 121.223 -0.323 0.000 2.056 9 L HA -0.001 4.339 4.340 0.000 0.000 0.207 9 L C 2.601 179.347 176.870 -0.206 0.000 1.078 9 L CA 2.337 56.971 54.840 -0.342 0.000 0.749 9 L CB -0.946 40.724 42.059 -0.647 0.000 0.901 9 L HN 0.328 nan 8.230 nan 0.000 0.433 10 A N -0.530 122.177 122.820 -0.188 0.000 1.897 10 A HA 0.032 4.352 4.320 0.000 0.000 0.215 10 A C 2.432 179.979 177.584 -0.062 0.000 1.181 10 A CA 1.547 53.520 52.037 -0.107 0.000 0.620 10 A CB -1.093 17.848 19.000 -0.098 0.000 0.821 10 A HN 0.569 nan 8.150 nan 0.000 0.443 11 A N -0.178 122.605 122.820 -0.063 0.000 1.898 11 A HA -0.025 4.295 4.320 0.000 0.000 0.216 11 A C 2.061 179.644 177.584 -0.002 0.000 1.181 11 A CA 1.631 53.651 52.037 -0.029 0.000 0.620 11 A CB -0.662 18.321 19.000 -0.028 0.000 0.819 11 A HN 0.892 nan 8.150 nan 0.000 0.442 12 L N -0.082 121.123 121.223 -0.029 0.000 2.263 12 L HA -0.113 4.227 4.340 0.000 0.000 0.216 12 L C 2.073 178.987 176.870 0.073 0.000 1.111 12 L CA 1.761 56.595 54.840 -0.010 0.000 0.773 12 L CB -0.461 41.529 42.059 -0.115 0.000 0.906 12 L HN 0.131 nan 8.230 nan 0.000 0.439 13 V N -0.051 119.893 119.914 0.050 0.000 2.379 13 V HA -0.192 3.928 4.120 0.000 0.000 0.243 13 V C 2.400 178.579 176.094 0.142 0.000 1.035 13 V CA 1.834 64.193 62.300 0.098 0.000 1.035 13 V CB -0.344 31.514 31.823 0.057 0.000 0.673 13 V HN 0.468 nan 8.190 nan 0.000 0.457 14 I N -0.193 120.429 120.570 0.086 0.000 2.361 14 I HA -0.206 3.964 4.170 0.000 0.000 0.251 14 I C 2.439 178.627 176.117 0.118 0.000 1.133 14 I CA 1.214 62.558 61.300 0.073 0.000 1.413 14 I CB -0.607 37.388 38.000 -0.008 0.000 1.073 14 I HN 0.307 nan 8.210 nan 0.000 0.424 15 L N 0.929 122.225 121.223 0.123 0.000 2.056 15 L HA -0.125 4.215 4.340 0.000 0.000 0.207 15 L C 2.571 179.538 176.870 0.162 0.000 1.078 15 L CA 1.814 56.737 54.840 0.138 0.000 0.749 15 L CB -0.705 41.456 42.059 0.170 0.000 0.901 15 L HN 0.080 nan 8.230 nan 0.000 0.433 16 S N -0.563 115.270 115.700 0.222 0.000 2.353 16 S HA -0.226 4.244 4.470 0.000 0.000 0.222 16 S C 1.865 176.532 174.600 0.113 0.000 1.035 16 S CA 1.742 60.042 58.200 0.166 0.000 1.025 16 S CB -0.776 62.581 63.200 0.261 0.000 0.902 16 S HN 0.561 nan 8.310 nan 0.000 0.440 17 F N 2.116 122.077 119.950 0.019 0.000 2.091 17 F HA -0.214 4.313 4.527 0.000 0.000 0.299 17 F C 2.191 177.978 175.800 -0.022 0.000 1.103 17 F CA 1.308 59.305 58.000 -0.004 0.000 1.228 17 F CB -0.228 38.773 39.000 0.002 0.000 0.984 17 F HN -0.027 nan 8.300 nan 0.000 0.477 18 V N 0.188 120.298 119.914 0.326 0.000 2.358 18 V HA -0.334 3.786 4.120 0.000 0.000 0.246 18 V C 2.375 178.506 176.094 0.062 0.000 1.047 18 V CA 1.692 64.100 62.300 0.180 0.000 1.035 18 V CB -0.549 31.332 31.823 0.097 0.000 0.658 18 V HN 0.357 nan 8.190 nan 0.000 0.452 19 M N -0.419 119.190 119.600 0.016 0.000 2.117 19 M HA -0.132 4.348 4.480 0.000 0.000 0.262 19 M C 2.271 178.495 176.300 -0.127 0.000 1.065 19 M CA 1.654 56.905 55.300 -0.081 0.000 1.114 19 M CB -0.926 31.584 32.600 -0.150 0.000 1.361 19 M HN 0.282 nan 8.290 nan 0.000 0.408 20 V N 0.487 120.328 119.914 -0.122 0.000 2.343 20 V HA -0.258 3.862 4.120 0.000 0.000 0.247 20 V C 2.303 178.311 176.094 -0.143 0.000 1.051 20 V CA 1.559 63.763 62.300 -0.161 0.000 1.036 20 V CB -0.530 31.176 31.823 -0.195 0.000 0.654 20 V HN 0.399 nan 8.190 nan 0.000 0.451 21 I N 0.146 120.657 120.570 -0.099 0.000 2.761 21 I HA -0.020 4.150 4.170 0.000 0.000 0.261 21 I C 2.339 178.416 176.117 -0.066 0.000 1.198 21 I CA 1.054 62.314 61.300 -0.067 0.000 1.482 21 I CB -0.753 37.256 38.000 0.014 0.000 1.100 21 I HN 0.379 nan 8.210 nan 0.000 0.445 22 G N 1.025 109.780 108.800 -0.075 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 1.617 176.409 174.900 -0.181 0.000 1.279 22 G CA 0.632 45.674 45.100 -0.096 0.000 0.831 22 G HN 0.115 nan 8.290 nan 0.000 0.560 23 V N 2.576 122.338 119.914 -0.254 0.000 2.311 23 V HA -0.225 3.895 4.120 0.000 0.000 0.259 23 V C 0.426 176.215 176.094 -0.507 0.000 1.086 23 V CA 2.784 64.807 62.300 -0.461 0.000 1.078 23 V CB -1.239 30.335 31.823 -0.415 0.000 0.668 23 V HN 0.317 nan 8.190 nan 0.000 0.452 24 P HA -0.129 nan 4.420 nan 0.000 0.205 24 P C 1.851 179.061 177.300 -0.150 0.000 1.193 24 P CA 2.296 65.288 63.100 -0.180 0.000 0.929 24 P CB -0.352 31.279 31.700 -0.115 0.000 0.772 25 V N -1.711 118.142 119.914 -0.101 0.000 2.636 25 V HA -0.282 3.838 4.120 0.000 0.000 0.258 25 V C 2.112 178.178 176.094 -0.048 0.000 1.092 25 V CA 1.829 64.099 62.300 -0.050 0.000 1.110 25 V CB -2.349 29.457 31.823 -0.028 0.000 0.685 25 V HN 0.075 nan 8.190 nan 0.000 0.481 26 A N 0.271 123.005 122.820 -0.143 0.000 1.821 26 A HA -0.112 4.208 4.320 0.000 0.000 0.215 26 A C 2.028 179.581 177.584 -0.052 0.000 1.214 26 A CA 1.883 53.838 52.037 -0.136 0.000 0.608 26 A CB -1.016 17.779 19.000 -0.342 0.000 0.862 26 A HN 0.528 nan 8.150 nan 0.000 0.448 27 Y N 0.497 120.672 120.300 -0.209 0.000 2.483 27 Y HA 0.032 4.582 4.550 -0.000 0.000 0.291 27 Y C 2.697 178.440 175.900 -0.262 0.000 1.143 27 Y CA -0.076 57.706 58.100 -0.529 0.000 1.289 27 Y CB -1.338 36.763 38.460 -0.599 0.000 0.983 27 Y HN 0.351 nan 8.280 nan 0.000 0.556 28 A N 0.367 123.208 122.820 0.035 0.000 1.830 28 A HA -0.139 4.181 4.320 0.000 0.000 0.214 28 A C 1.495 179.170 177.584 0.152 0.000 1.218 28 A CA 1.352 53.428 52.037 0.065 0.000 0.628 28 A CB -1.314 17.703 19.000 0.029 0.000 0.860 28 A HN 0.356 nan 8.150 nan 0.000 0.454 29 S N 0.498 116.288 115.700 0.152 0.000 2.414 29 S HA 0.420 4.890 4.470 0.000 0.000 0.290 29 S C -2.418 172.350 174.600 0.279 0.000 1.160 29 S CA -1.089 57.214 58.200 0.171 0.000 1.069 29 S CB 0.643 63.906 63.200 0.105 0.000 1.012 29 S HN 0.216 nan 8.310 nan 0.000 0.510 30 P HA 0.025 nan 4.420 nan 0.000 0.279 30 P C 0.487 177.813 177.300 0.042 0.000 1.451 30 P CA 0.284 63.545 63.100 0.268 0.000 0.783 30 P CB -0.321 31.465 31.700 0.142 0.000 1.490 31 Q N 0.123 119.976 119.800 0.089 0.000 2.557 31 Q HA -0.096 4.244 4.340 0.000 0.000 0.217 31 Q C 0.689 176.697 176.000 0.013 0.000 0.978 31 Q CA 0.797 56.620 55.803 0.033 0.000 0.950 31 Q CB -0.175 28.591 28.738 0.048 0.000 0.991 31 Q HN 0.527 nan 8.270 nan 0.000 0.533 32 D N -2.671 117.734 120.400 0.009 0.000 2.298 32 D HA -0.171 4.469 4.640 0.000 0.000 0.040 32 D C 0.029 176.330 176.300 0.001 0.000 1.474 32 D CA 0.275 54.264 54.000 -0.019 0.000 0.638 32 D CB -1.309 39.518 40.800 0.045 0.000 3.218 32 D HN 0.197 nan 8.370 nan 0.000 0.197 33 W N 3.085 124.416 121.300 0.051 0.000 5.078 33 W HA -0.240 4.420 4.660 0.000 0.000 0.343 33 W C 0.104 176.669 176.519 0.077 0.000 1.232 33 W CA 1.858 59.252 57.345 0.082 0.000 0.864 33 W CB -2.323 27.223 29.460 0.144 0.000 2.304 33 W HN 0.557 nan 8.180 nan 0.000 1.560 34 D N 0.215 120.673 120.400 0.098 0.000 2.602 34 D HA -0.002 4.638 4.640 0.000 0.000 0.284 34 D C 2.055 178.389 176.300 0.057 0.000 1.065 34 D CA 1.011 55.024 54.000 0.021 0.000 0.923 34 D CB -0.763 39.980 40.800 -0.096 0.000 1.373 34 D HN 0.435 nan 8.370 nan 0.000 0.492 35 R N 0.743 121.275 120.500 0.053 0.000 2.127 35 R HA 0.185 4.525 4.340 0.000 0.000 0.217 35 R C 2.115 178.465 176.300 0.083 0.000 1.074 35 R CA 1.236 57.367 56.100 0.053 0.000 0.991 35 R CB -0.508 29.814 30.300 0.036 0.000 0.895 35 R HN 0.021 nan 8.270 nan 0.000 0.450 36 S N 0.653 116.422 115.700 0.115 0.000 2.496 36 S HA 0.020 4.490 4.470 0.000 0.000 0.224 36 S C 1.663 176.357 174.600 0.157 0.000 0.996 36 S CA 0.377 58.649 58.200 0.121 0.000 0.927 36 S CB -0.040 63.232 63.200 0.120 0.000 0.774 36 S HN 0.431 nan 8.310 nan 0.000 0.524 37 K N 0.853 121.375 120.400 0.204 0.000 2.442 37 K HA -0.077 4.243 4.320 0.000 0.000 0.198 37 K C 2.090 178.812 176.600 0.204 0.000 1.044 37 K CA 1.079 57.509 56.287 0.239 0.000 0.948 37 K CB -0.065 32.587 32.500 0.253 0.000 0.762 37 K HN 0.493 nan 8.250 nan 0.000 0.472 38 Q N 0.237 120.134 119.800 0.161 0.000 2.134 38 Q HA -0.053 4.287 4.340 0.000 0.000 0.195 38 Q C 1.979 178.104 176.000 0.208 0.000 0.958 38 Q CA 0.589 56.489 55.803 0.163 0.000 0.840 38 Q CB 0.042 28.838 28.738 0.097 0.000 0.918 38 Q HN 0.304 nan 8.270 nan 0.000 0.467 39 L N 0.626 121.933 121.223 0.140 0.000 1.970 39 L HA -0.221 4.119 4.340 0.000 0.000 0.212 39 L C 2.561 179.485 176.870 0.090 0.000 1.071 39 L CA 1.222 56.123 54.840 0.102 0.000 0.751 39 L CB -0.726 41.372 42.059 0.064 0.000 0.889 39 L HN 0.266 nan 8.230 nan 0.000 0.432 40 I N -0.412 120.205 120.570 0.077 0.000 2.151 40 I HA -0.365 3.805 4.170 0.000 0.000 0.243 40 I C 2.633 178.779 176.117 0.050 0.000 1.080 40 I CA 1.746 63.064 61.300 0.030 0.000 1.339 40 I CB -0.348 37.661 38.000 0.014 0.000 1.039 40 I HN 0.206 nan 8.210 nan 0.000 0.409 41 F N 1.591 121.565 119.950 0.039 0.000 2.126 41 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 41 F C 2.183 178.012 175.800 0.049 0.000 1.096 41 F CA 1.740 59.770 58.000 0.049 0.000 1.255 41 F CB -0.297 38.737 39.000 0.056 0.000 0.997 41 F HN -0.096 nan 8.300 nan 0.000 0.479 42 L N -0.181 121.008 121.223 -0.056 0.000 2.141 42 L HA -0.071 4.269 4.340 0.000 0.000 0.209 42 L C 2.790 179.579 176.870 -0.136 0.000 1.094 42 L CA 1.111 55.880 54.840 -0.119 0.000 0.763 42 L CB -1.562 40.554 42.059 0.095 0.000 0.908 42 L HN 0.367 nan 8.230 nan 0.000 0.437 43 G N -0.632 108.122 108.800 -0.078 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 1.724 176.592 174.900 -0.053 0.000 1.174 43 G CA 0.858 45.932 45.100 -0.043 0.000 0.780 43 G HN 0.327 nan 8.290 nan 0.000 0.537 44 S N 0.869 116.488 115.700 -0.134 0.000 2.343 44 S HA -0.075 4.395 4.470 0.000 0.000 0.219 44 S C 2.544 177.094 174.600 -0.084 0.000 1.033 44 S CA 1.351 59.481 58.200 -0.116 0.000 1.014 44 S CB -0.926 62.186 63.200 -0.146 0.000 0.915 44 S HN 0.531 nan 8.310 nan 0.000 0.435 45 G N 2.212 110.818 108.800 -0.323 0.000 2.491 45 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 45 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 45 G C 1.415 176.267 174.900 -0.079 0.000 1.180 45 G CA 1.233 46.168 45.100 -0.276 0.000 0.774 45 G HN 0.386 nan 8.290 nan 0.000 0.562 46 L N -0.307 120.877 121.223 -0.066 0.000 1.978 46 L HA -0.113 4.227 4.340 0.000 0.000 0.218 46 L C 2.449 179.371 176.870 0.088 0.000 1.075 46 L CA 2.289 57.139 54.840 0.016 0.000 0.767 46 L CB -0.964 41.111 42.059 0.026 0.000 0.890 46 L HN 0.433 nan 8.230 nan 0.000 0.434 47 W N 0.438 121.697 121.300 -0.068 0.000 2.290 47 W HA -0.334 4.326 4.660 -0.000 0.000 0.328 47 W C 2.536 179.037 176.519 -0.030 0.000 1.272 47 W CA 3.044 60.363 57.345 -0.043 0.000 1.262 47 W CB -0.536 28.896 29.460 -0.047 0.000 1.151 47 W HN 0.255 nan 8.180 nan 0.000 0.473 48 I N 0.227 120.896 120.570 0.164 0.000 2.151 48 I HA -0.403 3.767 4.170 0.000 0.000 0.243 48 I C 2.584 178.656 176.117 -0.074 0.000 1.080 48 I CA 1.789 63.095 61.300 0.011 0.000 1.339 48 I CB -1.263 36.794 38.000 0.095 0.000 1.039 48 I HN 0.142 nan 8.210 nan 0.000 0.409 49 A N 0.828 123.630 122.820 -0.032 0.000 1.883 49 A HA -0.202 4.118 4.320 0.000 0.000 0.217 49 A C 2.320 179.865 177.584 -0.065 0.000 1.186 49 A CA 1.555 53.574 52.037 -0.030 0.000 0.624 49 A CB -0.963 18.033 19.000 -0.007 0.000 0.822 49 A HN 0.371 nan 8.150 nan 0.000 0.444 50 L N -0.543 120.620 121.223 -0.099 0.000 1.990 50 L HA -0.237 4.103 4.340 0.000 0.000 0.213 50 L C 2.601 179.356 176.870 -0.192 0.000 1.072 50 L CA 1.651 56.409 54.840 -0.137 0.000 0.755 50 L CB -0.493 41.463 42.059 -0.171 0.000 0.889 50 L HN 0.279 nan 8.230 nan 0.000 0.432 51 V N -0.143 119.571 119.914 -0.332 0.000 2.332 51 V HA -0.316 3.804 4.120 0.000 0.000 0.248 51 V C 2.305 178.314 176.094 -0.141 0.000 1.055 51 V CA 1.858 63.960 62.300 -0.330 0.000 1.038 51 V CB -0.449 31.070 31.823 -0.507 0.000 0.651 51 V HN 0.368 nan 8.190 nan 0.000 0.450 52 L N -0.671 120.491 121.223 -0.102 0.000 2.141 52 L HA -0.121 4.219 4.340 0.000 0.000 0.209 52 L C 2.394 179.273 176.870 0.016 0.000 1.094 52 L CA 0.822 55.645 54.840 -0.029 0.000 0.763 52 L CB -0.634 41.413 42.059 -0.020 0.000 0.908 52 L HN 0.202 nan 8.230 nan 0.000 0.437 53 V N -0.721 119.198 119.914 0.008 0.000 2.244 53 V HA -0.235 3.885 4.120 0.000 0.000 0.244 53 V C 2.413 178.580 176.094 0.121 0.000 1.042 53 V CA 1.629 63.964 62.300 0.058 0.000 1.006 53 V CB -0.349 31.494 31.823 0.033 0.000 0.641 53 V HN 0.177 nan 8.190 nan 0.000 0.446 54 V N 1.014 120.985 119.914 0.095 0.000 2.392 54 V HA -0.190 3.930 4.120 0.000 0.000 0.249 54 V C 2.563 178.787 176.094 0.216 0.000 1.059 54 V CA 2.070 64.499 62.300 0.214 0.000 1.051 54 V CB -1.591 30.275 31.823 0.071 0.000 0.658 54 V HN 0.616 nan 8.190 nan 0.000 0.455 55 G N 0.260 109.130 108.800 0.117 0.000 2.552 55 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 55 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 55 G C 1.658 176.696 174.900 0.230 0.000 1.240 55 G CA 1.375 46.559 45.100 0.140 0.000 0.796 55 G HN 0.358 nan 8.290 nan 0.000 0.568 56 V N 0.720 120.734 119.914 0.166 0.000 2.332 56 V HA -0.127 3.993 4.120 0.000 0.000 0.248 56 V C 2.709 178.905 176.094 0.170 0.000 1.055 56 V CA 1.564 63.951 62.300 0.144 0.000 1.038 56 V CB -0.510 31.378 31.823 0.109 0.000 0.651 56 V HN 0.294 nan 8.190 nan 0.000 0.450 57 L N 1.362 122.715 121.223 0.217 0.000 2.275 57 L HA -0.110 4.230 4.340 0.000 0.000 0.215 57 L C 2.229 179.050 176.870 -0.082 0.000 1.119 57 L CA 1.742 56.733 54.840 0.252 0.000 0.790 57 L CB -1.168 41.100 42.059 0.348 0.000 0.919 57 L HN 0.487 nan 8.230 nan 0.000 0.443 58 N N -0.074 118.518 118.700 -0.180 0.000 2.120 58 N HA -0.262 4.478 4.740 0.000 0.000 0.188 58 N C 1.774 176.915 175.510 -0.614 0.000 1.024 58 N CA 1.593 54.303 53.050 -0.566 0.000 0.852 58 N CB -0.392 37.814 38.487 -0.468 0.000 1.003 58 N HN 0.420 nan 8.380 nan 0.000 0.424 59 F N -0.270 119.425 119.950 -0.425 0.000 2.664 59 F HA 0.010 4.537 4.527 0.000 0.000 0.297 59 F C 1.154 176.619 175.800 -0.559 0.000 1.164 59 F CA 0.490 58.192 58.000 -0.497 0.000 1.472 59 F CB -0.141 38.517 39.000 -0.571 0.000 1.108 59 F HN 0.018 nan 8.300 nan 0.000 0.596 60 F N -2.163 117.743 119.950 -0.074 0.000 2.694 60 F HA 0.083 4.610 4.527 0.000 0.000 0.292 60 F C 1.877 177.585 175.800 -0.153 0.000 1.121 60 F CA 0.081 58.035 58.000 -0.078 0.000 1.352 60 F CB -0.701 38.270 39.000 -0.048 0.000 1.107 60 F HN -0.265 nan 8.300 nan 0.000 0.597 61 V N -0.676 119.141 119.914 -0.161 0.000 2.436 61 V HA 0.040 4.160 4.120 0.000 0.000 0.240 61 V C 0.912 176.892 176.094 -0.190 0.000 1.040 61 V CA 0.747 62.918 62.300 -0.215 0.000 1.052 61 V CB -0.597 30.938 31.823 -0.479 0.000 0.707 61 V HN -0.043 nan 8.190 nan 0.000 0.469 62 V N 0.000 119.743 119.914 -0.284 0.000 0.000 62 V HA 0.000 4.120 4.120 0.000 0.000 0.000 62 V CA 0.000 62.170 62.300 -0.217 0.000 0.000 62 V CB 0.000 31.690 31.823 -0.222 0.000 0.000 62 V HN 0.000 nan 8.190 nan 0.000 0.000