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 2pl6_1_C DATA FIRST_RESID 1 DATA SEQUENCE AVcPTGLFSN PLccATNVLD LIGVDcKTPT IAVDTGAIFQ AHcASKGSKP DATA SEQUENCE LccVAPVADQ ALLcQKAIGT F 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 A HA 0.000 nan 4.320 nan 0.000 0.000 1 A C 0.000 177.592 177.584 0.013 0.000 0.000 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.000 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.000 2 V N -2.442 117.468 119.914 -0.006 0.000 2.809 2 V HA 0.167 4.287 4.120 -0.001 0.000 0.256 2 V C 0.740 176.890 176.094 0.093 0.000 1.080 2 V CA 1.127 63.463 62.300 0.059 0.000 1.102 2 V CB -1.197 30.639 31.823 0.022 0.000 0.705 2 V HN 0.941 nan 8.190 nan 0.000 0.475 3 c N 1.781 120.406 118.600 0.041 0.000 2.561 3 c HA 0.663 5.233 4.570 -0.001 0.000 0.319 3 c C -2.474 171.656 174.090 0.066 0.000 1.198 3 c CA -1.189 55.187 56.329 0.078 0.000 1.665 3 c CB 1.802 44.357 42.510 0.074 0.000 2.258 3 c HN 0.420 nan 8.230 nan 0.000 0.493 4 P HA 0.202 nan 4.420 nan 0.000 0.281 4 P C -0.090 177.255 177.300 0.075 0.000 1.252 4 P CA 0.307 63.456 63.100 0.080 0.000 0.778 4 P CB 0.685 32.445 31.700 0.101 0.000 0.895 5 T N 0.337 114.918 114.554 0.045 0.000 2.932 5 T HA 0.427 4.777 4.350 -0.001 0.000 0.312 5 T C 0.877 175.593 174.700 0.027 0.000 1.071 5 T CA 0.676 62.793 62.100 0.029 0.000 1.128 5 T CB 0.166 69.043 68.868 0.015 0.000 0.984 5 T HN 0.874 nan 8.240 nan 0.000 0.549 6 G N 1.842 110.645 108.800 0.005 0.000 2.545 6 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.211 6 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.211 6 G C 0.320 175.181 174.900 -0.065 0.000 1.167 6 G CA 0.045 45.133 45.100 -0.020 0.000 1.151 6 G HN 1.195 nan 8.290 nan 0.000 0.581 7 L N 0.087 121.232 121.223 -0.130 0.000 1.989 7 L HA 0.344 4.684 4.340 -0.001 0.000 0.211 7 L C 1.661 178.269 176.870 -0.438 0.000 1.071 7 L CA 2.391 57.021 54.840 -0.349 0.000 0.749 7 L CB -0.512 41.223 42.059 -0.540 0.000 0.890 7 L HN 0.414 nan 8.230 nan 0.000 0.431 8 F N -0.358 119.603 119.950 0.017 0.000 2.732 8 F HA 0.256 4.783 4.527 0.001 0.000 0.312 8 F C 1.533 177.348 175.800 0.026 0.000 1.240 8 F CA 0.117 58.133 58.000 0.025 0.000 1.211 8 F CB -0.572 38.446 39.000 0.030 0.000 1.331 8 F HN 0.104 nan 8.300 nan 0.000 0.537 9 S N -1.869 113.899 115.700 0.112 0.000 2.556 9 S HA 0.145 4.615 4.470 -0.001 0.000 0.216 9 S C 0.360 174.992 174.600 0.054 0.000 0.970 9 S CA -0.338 57.905 58.200 0.072 0.000 0.912 9 S CB -0.209 63.006 63.200 0.026 0.000 0.790 9 S HN 0.267 nan 8.310 nan 0.000 0.504 10 N N 4.069 122.816 118.700 0.078 0.000 2.457 10 N HA 0.326 5.065 4.740 -0.001 0.000 0.250 10 N C -3.117 172.444 175.510 0.085 0.000 0.982 10 N CA -1.254 51.829 53.050 0.056 0.000 0.941 10 N CB 1.624 40.144 38.487 0.055 0.000 1.120 10 N HN 0.269 nan 8.380 nan 0.000 0.505 11 P HA 0.261 nan 4.420 nan 0.000 0.282 11 P C -0.618 176.781 177.300 0.166 0.000 1.262 11 P CA -0.039 63.070 63.100 0.015 0.000 0.773 11 P CB 1.093 32.473 31.700 -0.533 0.000 0.879 12 L N 3.191 124.642 121.223 0.381 0.000 2.393 12 L HA 0.475 4.815 4.340 -0.001 0.000 0.260 12 L C -0.368 176.692 176.870 0.315 0.000 1.002 12 L CA -0.938 54.074 54.840 0.286 0.000 0.818 12 L CB 2.458 44.621 42.059 0.173 0.000 1.369 12 L HN 0.307 nan 8.230 nan 0.000 0.412 13 c N 1.381 120.111 118.600 0.215 0.000 2.239 13 c HA 0.601 5.171 4.570 -0.001 0.000 0.325 13 c C 0.126 174.252 174.090 0.060 0.000 1.231 13 c CA -0.764 55.630 56.329 0.109 0.000 1.652 13 c CB -0.489 42.059 42.510 0.065 0.000 2.284 13 c HN 0.701 nan 8.230 nan 0.000 0.499 14 c N 1.793 120.418 118.600 0.041 0.000 2.614 14 c HA 0.679 5.248 4.570 -0.001 0.000 0.320 14 c C 1.650 175.753 174.090 0.022 0.000 1.200 14 c CA -0.553 55.797 56.329 0.034 0.000 1.700 14 c CB 1.083 43.619 42.510 0.043 0.000 2.275 14 c HN 1.005 nan 8.230 nan 0.000 0.492 15 A N 0.932 123.762 122.820 0.017 0.000 1.933 15 A HA 0.227 4.547 4.320 -0.001 0.000 0.218 15 A C 1.026 178.624 177.584 0.024 0.000 1.175 15 A CA 2.310 54.356 52.037 0.014 0.000 0.628 15 A CB -0.222 18.783 19.000 0.009 0.000 0.814 15 A HN 0.962 nan 8.150 nan 0.000 0.444 16 T N -2.711 111.856 114.554 0.022 0.000 2.733 16 T HA 0.378 4.727 4.350 -0.001 0.000 0.312 16 T C -2.167 172.538 174.700 0.007 0.000 1.590 16 T CA -0.589 61.521 62.100 0.017 0.000 1.005 16 T CB 1.162 70.037 68.868 0.011 0.000 1.528 16 T HN 0.117 nan 8.240 nan 0.000 0.496 17 N N 2.077 120.771 118.700 -0.009 0.000 2.898 17 N HA 0.388 5.128 4.740 -0.001 0.000 0.245 17 N C -0.591 174.908 175.510 -0.018 0.000 1.185 17 N CA -0.325 52.716 53.050 -0.016 0.000 0.879 17 N CB 0.458 38.920 38.487 -0.040 0.000 1.157 17 N HN 0.487 nan 8.380 nan 0.000 0.503 18 V N 4.826 124.737 119.914 -0.005 0.000 2.644 18 V HA -0.128 3.992 4.120 -0.001 0.000 0.303 18 V C 1.373 177.462 176.094 -0.009 0.000 1.058 18 V CA 0.528 62.825 62.300 -0.005 0.000 1.228 18 V CB -0.690 31.135 31.823 0.004 0.000 0.861 18 V HN 0.733 nan 8.190 nan 0.000 0.484 19 L N 3.851 125.065 121.223 -0.015 0.000 4.179 19 L HA -0.271 4.068 4.340 -0.001 0.000 0.418 19 L C 0.814 177.667 176.870 -0.028 0.000 1.168 19 L CA 0.709 55.538 54.840 -0.018 0.000 0.972 19 L CB -1.863 40.191 42.059 -0.008 0.000 2.005 19 L HN 0.873 nan 8.230 nan 0.000 0.935 20 D N -1.537 118.839 120.400 -0.039 0.000 2.945 20 D HA -0.219 4.421 4.640 -0.001 0.000 0.225 20 D C 0.884 177.150 176.300 -0.058 0.000 1.158 20 D CA 1.500 55.463 54.000 -0.061 0.000 0.805 20 D CB -0.916 39.839 40.800 -0.074 0.000 1.098 20 D HN 0.594 nan 8.370 nan 0.000 0.426 21 L N -1.143 120.065 121.223 -0.025 0.000 2.966 21 L HA 0.165 4.505 4.340 -0.001 0.000 0.262 21 L C 0.339 177.229 176.870 0.034 0.000 1.068 21 L CA 0.072 54.914 54.840 0.003 0.000 1.004 21 L CB 0.805 42.876 42.059 0.020 0.000 1.629 21 L HN -0.089 nan 8.230 nan 0.000 0.542 22 I N 1.256 121.841 120.570 0.024 0.000 2.355 22 I HA 0.344 4.514 4.170 -0.001 0.000 0.288 22 I C 0.460 176.594 176.117 0.029 0.000 0.999 22 I CA -0.285 61.036 61.300 0.035 0.000 1.163 22 I CB 0.906 38.923 38.000 0.028 0.000 1.316 22 I HN -0.071 nan 8.210 nan 0.000 0.454 23 G N 6.259 115.085 108.800 0.043 0.000 2.339 23 G HA2 0.490 4.449 3.960 -0.001 0.000 0.287 23 G HA3 0.490 4.449 3.960 -0.001 0.000 0.287 23 G C -0.322 174.600 174.900 0.036 0.000 1.163 23 G CA -0.161 44.963 45.100 0.040 0.000 0.872 23 G HN 0.348 nan 8.290 nan 0.000 0.464 24 V N 3.007 122.937 119.914 0.028 0.000 2.630 24 V HA 0.339 4.459 4.120 -0.001 0.000 0.305 24 V C 0.135 176.244 176.094 0.024 0.000 1.046 24 V CA -0.691 61.624 62.300 0.024 0.000 0.934 24 V CB 1.713 33.546 31.823 0.017 0.000 1.003 24 V HN 0.869 nan 8.190 nan 0.000 0.451 25 D N 1.148 121.562 120.400 0.023 0.000 2.697 25 D HA -0.172 4.468 4.640 -0.001 0.000 0.238 25 D C 0.025 176.341 176.300 0.027 0.000 1.152 25 D CA 0.484 54.496 54.000 0.021 0.000 0.666 25 D CB -0.740 40.068 40.800 0.014 0.000 1.037 25 D HN 0.621 nan 8.370 nan 0.000 0.423 26 c N 0.764 119.386 118.600 0.037 0.000 2.536 26 c HA 0.488 5.058 4.570 -0.001 0.000 0.396 26 c C 0.994 175.114 174.090 0.050 0.000 1.279 26 c CA -0.270 56.089 56.329 0.050 0.000 2.148 26 c CB 0.625 43.173 42.510 0.064 0.000 2.584 26 c HN 0.178 nan 8.230 nan 0.000 0.579 27 K N 0.761 121.197 120.400 0.061 0.000 2.464 27 K HA 0.438 4.758 4.320 -0.001 0.000 0.253 27 K C -0.392 176.262 176.600 0.091 0.000 0.933 27 K CA -0.274 56.049 56.287 0.060 0.000 0.801 27 K CB 1.678 34.202 32.500 0.039 0.000 1.271 27 K HN 0.629 nan 8.250 nan 0.000 0.430 28 T N 2.422 117.028 114.554 0.087 0.000 2.918 28 T HA 0.239 4.588 4.350 -0.001 0.000 0.302 28 T C -2.315 172.475 174.700 0.150 0.000 1.045 28 T CA -1.375 60.788 62.100 0.103 0.000 1.114 28 T CB 0.359 69.268 68.868 0.068 0.000 0.965 28 T HN 0.180 nan 8.240 nan 0.000 0.540 29 P HA 0.159 nan 4.420 nan 0.000 0.268 29 P C 0.454 177.867 177.300 0.189 0.000 1.205 29 P CA -0.147 63.130 63.100 0.294 0.000 0.771 29 P CB 0.459 32.250 31.700 0.151 0.000 0.858 30 T N -0.433 114.307 114.554 0.309 0.000 3.105 30 T HA 0.336 4.686 4.350 -0.001 0.000 0.253 30 T C 0.759 175.425 174.700 -0.057 0.000 1.047 30 T CA -0.104 62.066 62.100 0.115 0.000 0.944 30 T CB -0.714 68.263 68.868 0.182 0.000 1.016 30 T HN 0.421 nan 8.240 nan 0.000 0.544 31 I N -2.481 117.917 120.570 -0.286 0.000 3.239 31 I HA 0.902 5.071 4.170 -0.001 0.000 0.314 31 I C -0.660 175.317 176.117 -0.234 0.000 1.126 31 I CA -2.190 58.944 61.300 -0.276 0.000 0.973 31 I CB 1.609 39.380 38.000 -0.381 0.000 1.252 31 I HN -0.079 nan 8.210 nan 0.000 0.463 32 A N 2.025 124.750 122.820 -0.159 0.000 2.401 32 A HA 0.571 4.891 4.320 -0.001 0.000 0.259 32 A C -0.009 177.492 177.584 -0.139 0.000 1.103 32 A CA -0.257 51.704 52.037 -0.127 0.000 0.789 32 A CB 0.445 19.394 19.000 -0.084 0.000 1.035 32 A HN 1.171 nan 8.150 nan 0.000 0.491 33 V N 0.499 120.321 119.914 -0.152 0.000 2.276 33 V HA 0.418 4.538 4.120 -0.001 0.000 0.268 33 V C -0.761 175.254 176.094 -0.132 0.000 1.032 33 V CA -0.520 61.692 62.300 -0.146 0.000 0.810 33 V CB 0.680 32.333 31.823 -0.284 0.000 1.060 33 V HN 0.694 nan 8.190 nan 0.000 0.446 34 D N 2.580 122.942 120.400 -0.063 0.000 2.369 34 D HA 0.152 4.792 4.640 -0.001 0.000 0.211 34 D C 1.017 177.315 176.300 -0.005 0.000 1.077 34 D CA 1.038 55.012 54.000 -0.043 0.000 0.842 34 D CB 1.201 41.981 40.800 -0.034 0.000 0.947 34 D HN 0.816 nan 8.370 nan 0.000 0.509 35 T N -4.047 110.523 114.554 0.027 0.000 2.933 35 T HA 0.481 4.831 4.350 -0.001 0.000 0.305 35 T C 1.276 176.053 174.700 0.128 0.000 1.092 35 T CA -0.599 61.538 62.100 0.061 0.000 1.008 35 T CB 1.918 70.816 68.868 0.050 0.000 1.102 35 T HN -0.131 nan 8.240 nan 0.000 0.469 36 G N 1.062 109.948 108.800 0.143 0.000 2.450 36 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.220 36 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.220 36 G C 1.583 176.586 174.900 0.172 0.000 1.130 36 G CA 0.933 46.156 45.100 0.204 0.000 0.760 36 G HN 1.215 nan 8.290 nan 0.000 0.557 37 A N 0.594 123.482 122.820 0.114 0.000 1.898 37 A HA 0.116 4.436 4.320 -0.001 0.000 0.216 37 A C 2.383 180.023 177.584 0.093 0.000 1.181 37 A CA 1.167 53.254 52.037 0.082 0.000 0.620 37 A CB -0.269 18.765 19.000 0.056 0.000 0.819 37 A HN 0.380 nan 8.150 nan 0.000 0.442 38 I N -1.702 118.937 120.570 0.114 0.000 2.286 38 I HA -0.161 4.009 4.170 -0.001 0.000 0.245 38 I C 2.339 178.590 176.117 0.223 0.000 1.104 38 I CA 0.970 62.343 61.300 0.121 0.000 1.397 38 I CB -0.348 37.700 38.000 0.079 0.000 1.072 38 I HN 0.384 nan 8.210 nan 0.000 0.417 39 F N 1.931 121.913 119.950 0.054 0.000 2.069 39 F HA -0.290 4.237 4.527 -0.000 0.000 0.298 39 F C 2.619 178.474 175.800 0.092 0.000 1.113 39 F CA 2.028 60.078 58.000 0.083 0.000 1.214 39 F CB -0.940 38.103 39.000 0.072 0.000 0.978 39 F HN 0.101 nan 8.300 nan 0.000 0.474 40 Q N -0.123 119.704 119.800 0.045 0.000 2.084 40 Q HA -0.152 4.188 4.340 -0.001 0.000 0.202 40 Q C 2.243 178.180 176.000 -0.104 0.000 0.978 40 Q CA 1.668 57.389 55.803 -0.137 0.000 0.844 40 Q CB -0.316 28.374 28.738 -0.081 0.000 0.898 40 Q HN 0.454 nan 8.270 nan 0.000 0.426 41 A N -0.174 122.646 122.820 -0.001 0.000 1.898 41 A HA -0.227 4.092 4.320 -0.001 0.000 0.216 41 A C 1.787 179.398 177.584 0.045 0.000 1.181 41 A CA 1.736 53.772 52.037 -0.002 0.000 0.620 41 A CB -0.885 18.135 19.000 0.032 0.000 0.819 41 A HN 0.626 nan 8.150 nan 0.000 0.442 42 H N -0.479 118.607 119.070 0.025 0.000 2.293 42 H HA -0.147 4.409 4.556 -0.001 0.000 0.300 42 H C 2.024 177.365 175.328 0.021 0.000 1.082 42 H CA 2.133 58.209 56.048 0.047 0.000 1.308 42 H CB -0.802 29.029 29.762 0.115 0.000 1.375 42 H HN 0.398 nan 8.280 nan 0.000 0.495 43 c N 0.695 119.262 118.600 -0.056 0.000 2.411 43 c HA -0.043 4.527 4.570 -0.001 0.000 0.279 43 c C 3.092 177.072 174.090 -0.185 0.000 1.288 43 c CA 0.962 57.194 56.329 -0.161 0.000 1.764 43 c CB -1.435 40.982 42.510 -0.155 0.000 1.974 43 c HN 0.776 nan 8.230 nan 0.000 0.498 44 A N 1.283 123.995 122.820 -0.181 0.000 1.933 44 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 44 A C 2.276 179.777 177.584 -0.138 0.000 1.175 44 A CA 2.155 54.079 52.037 -0.188 0.000 0.628 44 A CB -0.831 18.046 19.000 -0.206 0.000 0.814 44 A HN 0.719 nan 8.150 nan 0.000 0.444 45 S N -0.231 115.395 115.700 -0.124 0.000 2.442 45 S HA -0.118 4.352 4.470 -0.001 0.000 0.236 45 S C 1.429 175.964 174.600 -0.108 0.000 1.007 45 S CA 1.508 59.650 58.200 -0.096 0.000 0.965 45 S CB -0.291 62.867 63.200 -0.069 0.000 0.773 45 S HN 0.613 nan 8.310 nan 0.000 0.504 46 K N 0.592 120.904 120.400 -0.146 0.000 2.387 46 K HA 0.312 4.631 4.320 -0.001 0.000 0.198 46 K C 1.076 177.624 176.600 -0.087 0.000 1.022 46 K CA 0.296 56.512 56.287 -0.118 0.000 1.128 46 K CB 0.037 32.449 32.500 -0.147 0.000 0.853 46 K HN 0.488 nan 8.250 nan 0.000 0.523 47 G N 1.363 110.107 108.800 -0.092 0.000 2.179 47 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.257 47 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.257 47 G C -0.015 174.843 174.900 -0.071 0.000 1.010 47 G CA 0.538 45.593 45.100 -0.076 0.000 0.736 47 G HN 0.305 nan 8.290 nan 0.000 0.513 48 S N -0.952 114.694 115.700 -0.090 0.000 2.759 48 S HA 0.769 5.239 4.470 -0.001 0.000 0.310 48 S C 0.091 174.644 174.600 -0.077 0.000 1.123 48 S CA -0.806 57.357 58.200 -0.062 0.000 0.959 48 S CB 1.704 64.875 63.200 -0.049 0.000 1.172 48 S HN 0.424 nan 8.310 nan 0.000 0.539 49 K N 1.872 122.273 120.400 0.003 0.000 2.203 49 K HA 0.480 4.800 4.320 -0.001 0.000 0.251 49 K C -2.809 173.765 176.600 -0.044 0.000 0.944 49 K CA -2.201 54.149 56.287 0.105 0.000 0.829 49 K CB 1.282 33.969 32.500 0.312 0.000 1.125 49 K HN 0.317 nan 8.250 nan 0.000 0.430 50 P HA 0.216 nan 4.420 nan 0.000 0.287 50 P C -1.008 176.133 177.300 -0.266 0.000 1.294 50 P CA -0.107 62.584 63.100 -0.680 0.000 0.776 50 P CB 0.662 31.485 31.700 -1.462 0.000 0.889 51 L N 3.324 124.550 121.223 0.004 0.000 2.350 51 L HA 0.571 4.911 4.340 -0.001 0.000 0.260 51 L C -0.283 176.743 176.870 0.260 0.000 1.015 51 L CA -0.965 53.938 54.840 0.104 0.000 0.821 51 L CB 2.356 44.455 42.059 0.065 0.000 1.370 51 L HN 0.304 nan 8.230 nan 0.000 0.416 52 c N 1.031 119.744 118.600 0.187 0.000 2.281 52 c HA 0.663 5.233 4.570 -0.001 0.000 0.323 52 c C 0.187 174.438 174.090 0.267 0.000 1.270 52 c CA -0.761 55.702 56.329 0.224 0.000 1.559 52 c CB 0.049 42.677 42.510 0.196 0.000 2.239 52 c HN 0.771 nan 8.230 nan 0.000 0.488 53 c N 1.621 120.380 118.600 0.266 0.000 2.822 53 c HA 0.532 5.102 4.570 -0.001 0.000 0.341 53 c C 1.810 176.015 174.090 0.192 0.000 1.301 53 c CA -0.626 55.881 56.329 0.296 0.000 1.706 53 c CB 1.139 43.759 42.510 0.184 0.000 2.178 53 c HN 0.804 nan 8.230 nan 0.000 0.481 54 V N -0.981 118.992 119.914 0.097 0.000 2.759 54 V HA 0.256 4.375 4.120 -0.001 0.000 0.256 54 V C 0.678 176.759 176.094 -0.021 0.000 1.080 54 V CA 1.748 64.013 62.300 -0.059 0.000 1.101 54 V CB -1.079 30.671 31.823 -0.123 0.000 0.698 54 V HN 1.075 nan 8.190 nan 0.000 0.477 55 A N 0.736 123.568 122.820 0.020 0.000 2.422 55 A HA 0.798 5.117 4.320 -0.001 0.000 0.302 55 A C -2.017 175.586 177.584 0.032 0.000 1.041 55 A CA -1.373 50.673 52.037 0.016 0.000 0.708 55 A CB 1.391 20.398 19.000 0.012 0.000 1.257 55 A HN 0.130 nan 8.150 nan 0.000 0.414 56 P HA 0.019 nan 4.420 nan 0.000 0.242 56 P C 0.327 177.646 177.300 0.031 0.000 1.197 56 P CA 0.704 63.821 63.100 0.028 0.000 0.765 56 P CB -0.483 31.226 31.700 0.015 0.000 0.936 57 V N -2.293 117.638 119.914 0.029 0.000 2.465 57 V HA 0.691 4.811 4.120 -0.001 0.000 0.279 57 V C 0.564 176.679 176.094 0.035 0.000 1.045 57 V CA -0.992 61.325 62.300 0.028 0.000 0.938 57 V CB 0.925 32.760 31.823 0.020 0.000 0.986 57 V HN 0.001 nan 8.190 nan 0.000 0.467 58 A N 2.944 125.785 122.820 0.035 0.000 3.157 58 A HA 0.414 4.734 4.320 -0.001 0.000 0.276 58 A C 0.527 178.129 177.584 0.029 0.000 1.524 58 A CA -0.476 51.584 52.037 0.038 0.000 1.236 58 A CB -0.672 18.353 19.000 0.042 0.000 1.173 58 A HN 0.942 nan 8.150 nan 0.000 0.595 59 D N -0.001 120.415 120.400 0.026 0.000 2.845 59 D HA 0.064 4.703 4.640 -0.001 0.000 0.272 59 D C 0.757 177.069 176.300 0.021 0.000 1.275 59 D CA 0.780 54.793 54.000 0.021 0.000 1.029 59 D CB 0.185 40.996 40.800 0.018 0.000 1.131 59 D HN 0.627 nan 8.370 nan 0.000 0.423 60 Q N 0.034 119.847 119.800 0.022 0.000 2.712 60 Q HA 0.646 4.986 4.340 -0.001 0.000 0.267 60 Q C -0.722 175.294 176.000 0.027 0.000 1.062 60 Q CA -0.948 54.868 55.803 0.021 0.000 0.888 60 Q CB 1.755 30.504 28.738 0.018 0.000 1.374 60 Q HN 0.123 nan 8.270 nan 0.000 0.498 61 A N 1.157 123.993 122.820 0.026 0.000 2.498 61 A HA 0.456 4.776 4.320 -0.001 0.000 0.239 61 A C -0.266 177.340 177.584 0.037 0.000 1.068 61 A CA 0.074 52.130 52.037 0.031 0.000 0.766 61 A CB -0.380 18.636 19.000 0.026 0.000 1.003 61 A HN 0.557 nan 8.150 nan 0.000 0.497 62 L N -0.342 120.911 121.223 0.049 0.000 2.403 62 L HA 0.744 5.083 4.340 -0.001 0.000 0.253 62 L C -0.990 175.932 176.870 0.087 0.000 1.045 62 L CA -1.340 53.536 54.840 0.060 0.000 0.845 62 L CB 1.265 43.359 42.059 0.059 0.000 1.447 62 L HN 0.416 nan 8.230 nan 0.000 0.411 63 L N 1.551 122.841 121.223 0.111 0.000 2.433 63 L HA 0.376 4.715 4.340 -0.001 0.000 0.275 63 L C -0.422 176.630 176.870 0.304 0.000 1.128 63 L CA 0.854 55.810 54.840 0.193 0.000 0.875 63 L CB 0.177 42.358 42.059 0.203 0.000 1.171 63 L HN 0.684 nan 8.230 nan 0.000 0.463 64 c N 2.863 121.596 118.600 0.222 0.000 3.108 64 c HA 0.696 5.266 4.570 -0.001 0.000 0.321 64 c C -0.318 173.700 174.090 -0.121 0.000 1.357 64 c CA -0.916 55.501 56.329 0.147 0.000 1.562 64 c CB 2.263 44.826 42.510 0.088 0.000 2.003 64 c HN 0.714 nan 8.230 nan 0.000 0.460 65 Q N 0.574 120.241 119.800 -0.222 0.000 2.377 65 Q HA 0.301 4.641 4.340 -0.001 0.000 0.279 65 Q C -1.291 174.607 176.000 -0.171 0.000 1.049 65 Q CA -0.641 54.954 55.803 -0.347 0.000 0.825 65 Q CB 2.270 30.574 28.738 -0.723 0.000 1.401 65 Q HN 0.703 nan 8.270 nan 0.000 0.404 66 K N 1.097 121.401 120.400 -0.161 0.000 2.484 66 K HA 0.205 4.525 4.320 -0.001 0.000 0.280 66 K C -0.521 176.035 176.600 -0.072 0.000 1.013 66 K CA 0.130 56.341 56.287 -0.128 0.000 1.029 66 K CB 0.510 32.906 32.500 -0.174 0.000 0.902 66 K HN 0.636 nan 8.250 nan 0.000 0.481 67 A N 5.354 128.164 122.820 -0.016 0.000 2.522 67 A HA 0.041 4.360 4.320 -0.001 0.000 0.256 67 A C 0.214 177.823 177.584 0.042 0.000 1.086 67 A CA -0.394 51.695 52.037 0.087 0.000 0.763 67 A CB -0.193 18.905 19.000 0.163 0.000 1.024 67 A HN 0.835 nan 8.150 nan 0.000 0.502 68 I N 2.668 123.268 120.570 0.050 0.000 2.996 68 I HA 0.233 4.402 4.170 -0.001 0.000 0.311 68 I C 1.358 177.498 176.117 0.039 0.000 1.219 68 I CA 1.848 63.164 61.300 0.027 0.000 1.452 68 I CB 0.233 38.254 38.000 0.036 0.000 1.319 68 I HN 1.454 nan 8.210 nan 0.000 0.564 69 G N 4.193 113.001 108.800 0.014 0.000 2.333 69 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.296 69 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.296 69 G C 0.120 175.048 174.900 0.046 0.000 1.059 69 G CA 0.428 45.543 45.100 0.025 0.000 1.050 69 G HN 1.202 nan 8.290 nan 0.000 0.508 70 T N -2.199 112.372 114.554 0.027 0.000 2.907 70 T HA 0.770 5.120 4.350 -0.001 0.000 0.290 70 T C 0.762 175.507 174.700 0.075 0.000 1.066 70 T CA -0.520 61.649 62.100 0.115 0.000 1.012 70 T CB 1.708 70.677 68.868 0.168 0.000 1.184 70 T HN 1.490 nan 8.240 nan 0.000 0.522 71 F N 0.000 119.921 119.950 -0.048 0.000 0.000 71 F HA 0.000 4.526 4.527 -0.001 0.000 0.000 71 F CA 0.000 57.975 58.000 -0.042 0.000 0.000 71 F CB 0.000 38.972 39.000 -0.047 0.000 0.000 71 F HN 0.000 nan 8.300 nan 0.000 0.000