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 2ja7_1_V DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSc GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCcRRMI DATA SEQUENCE LTHVDLIEKF LRYNP 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 0.000 176.332 176.300 0.054 0.000 1.140 1 M CA 0.000 55.459 55.300 0.264 0.000 0.988 1 M CB 0.000 32.744 32.600 0.240 0.000 1.302 2 I N 0.140 120.736 120.570 0.044 0.000 8.979 2 I HA -0.208 3.961 4.170 -0.003 0.000 0.126 2 I C -0.036 175.752 176.117 -0.549 0.000 1.836 2 I CA 0.533 61.749 61.300 -0.140 0.000 2.082 2 I CB -0.865 37.076 38.000 -0.099 0.000 3.879 2 I HN 0.118 nan 8.210 nan 0.000 0.183 3 V N 7.033 126.657 119.914 -0.484 0.000 2.740 3 V HA 0.107 4.225 4.120 -0.003 0.000 0.303 3 V C -1.768 174.061 176.094 -0.442 0.000 1.054 3 V CA -0.810 61.120 62.300 -0.617 0.000 1.106 3 V CB 0.629 32.279 31.823 -0.289 0.000 0.957 3 V HN 0.580 nan 8.190 nan 0.000 0.486 4 P HA 0.162 nan 4.420 nan 0.000 0.276 4 P C -0.435 176.745 177.300 -0.201 0.000 1.253 4 P CA -0.083 62.837 63.100 -0.301 0.000 0.766 4 P CB 0.491 31.945 31.700 -0.410 0.000 0.845 5 V N 6.426 126.267 119.914 -0.122 0.000 2.585 5 V HA 0.055 4.173 4.120 -0.003 0.000 0.296 5 V C 0.737 176.784 176.094 -0.079 0.000 1.035 5 V CA 0.012 62.268 62.300 -0.075 0.000 1.084 5 V CB -0.788 31.012 31.823 -0.039 0.000 0.953 5 V HN 0.708 nan 8.190 nan 0.000 0.483 6 R N 1.669 122.124 120.500 -0.074 0.000 1.098 6 R HA -0.163 4.176 4.340 -0.003 0.000 0.420 6 R C -0.035 176.179 176.300 -0.144 0.000 1.363 6 R CA 0.267 56.323 56.100 -0.073 0.000 1.363 6 R CB -1.308 28.976 30.300 -0.028 0.000 3.756 6 R HN 0.941 nan 8.270 nan 0.000 0.493 7 C N 3.033 122.249 119.300 -0.139 0.000 2.700 7 C HA 0.329 4.787 4.460 -0.003 0.000 0.397 7 C C 1.852 176.783 174.990 -0.100 0.000 1.301 7 C CA -0.456 58.431 59.018 -0.218 0.000 2.219 7 C CB -0.169 27.494 27.740 -0.129 0.000 2.699 7 C HN 0.586 nan 8.230 nan 0.000 0.669 8 F N 2.153 122.077 119.950 -0.044 0.000 2.044 8 F HA -0.018 4.507 4.527 -0.003 0.000 0.286 8 F C 2.795 178.568 175.800 -0.046 0.000 1.173 8 F CA 1.203 59.176 58.000 -0.044 0.000 1.141 8 F CB -0.964 38.009 39.000 -0.045 0.000 1.012 8 F HN 0.757 nan 8.300 nan 0.000 0.482 9 S N 0.605 116.417 115.700 0.187 0.000 2.404 9 S HA -0.386 4.082 4.470 -0.003 0.000 0.230 9 S C 2.136 176.746 174.600 0.016 0.000 1.046 9 S CA 1.637 59.871 58.200 0.056 0.000 1.135 9 S CB -1.667 61.531 63.200 -0.003 0.000 1.056 9 S HN 0.709 nan 8.310 nan 0.000 0.426 10 c N 1.773 120.368 118.600 -0.009 0.000 2.508 10 c HA 0.478 5.046 4.570 -0.003 0.000 0.280 10 c C 2.470 176.558 174.090 -0.002 0.000 1.262 10 c CA 0.854 57.173 56.329 -0.016 0.000 1.706 10 c CB -1.112 41.380 42.510 -0.030 0.000 2.078 10 c HN 1.225 nan 8.230 nan 0.000 0.480 11 G N 0.349 109.147 108.800 -0.003 0.000 2.211 11 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.201 11 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.201 11 G C 0.135 175.029 174.900 -0.010 0.000 0.997 11 G CA 0.267 45.369 45.100 0.003 0.000 0.652 11 G HN 0.858 nan 8.290 nan 0.000 0.500 12 K N 1.404 121.793 120.400 -0.018 0.000 2.436 12 K HA 0.425 4.744 4.320 -0.003 0.000 0.275 12 K C 1.221 177.807 176.600 -0.024 0.000 0.999 12 K CA -0.174 56.104 56.287 -0.015 0.000 0.980 12 K CB 0.563 33.056 32.500 -0.012 0.000 0.919 12 K HN 0.113 nan 8.250 nan 0.000 0.484 13 V N 3.664 123.570 119.914 -0.013 0.000 3.061 13 V HA -0.073 4.045 4.120 -0.003 0.000 0.306 13 V C 0.866 176.949 176.094 -0.018 0.000 1.118 13 V CA 0.268 62.559 62.300 -0.013 0.000 1.231 13 V CB 1.057 32.880 31.823 -0.000 0.000 0.956 13 V HN 0.742 nan 8.190 nan 0.000 0.499 14 V N 1.728 121.628 119.914 -0.023 0.000 4.095 14 V HA 0.162 4.280 4.120 -0.003 0.000 0.341 14 V C 1.539 177.633 176.094 -0.000 0.000 1.692 14 V CA 0.479 62.768 62.300 -0.018 0.000 1.448 14 V CB 0.156 31.939 31.823 -0.066 0.000 1.023 14 V HN 0.962 nan 8.190 nan 0.000 0.431 15 G N 1.195 109.995 108.800 -0.001 0.000 2.511 15 G HA2 -0.122 3.837 3.960 -0.003 0.000 0.217 15 G HA3 -0.122 3.837 3.960 -0.003 0.000 0.217 15 G C 0.929 175.871 174.900 0.069 0.000 1.133 15 G CA 1.303 46.409 45.100 0.010 0.000 0.792 15 G HN 0.686 nan 8.290 nan 0.000 0.539 16 D N 1.039 121.485 120.400 0.076 0.000 2.201 16 D HA 0.010 4.649 4.640 -0.003 0.000 0.209 16 D C 1.877 178.263 176.300 0.144 0.000 0.961 16 D CA 0.454 54.513 54.000 0.100 0.000 0.861 16 D CB -0.477 40.362 40.800 0.066 0.000 0.997 16 D HN 0.053 nan 8.370 nan 0.000 0.486 17 K N 0.217 120.695 120.400 0.130 0.000 2.520 17 K HA -0.116 4.202 4.320 -0.003 0.000 0.198 17 K C 1.319 178.071 176.600 0.252 0.000 1.045 17 K CA 0.598 56.977 56.287 0.152 0.000 0.934 17 K CB -0.472 32.097 32.500 0.115 0.000 0.766 17 K HN 0.447 nan 8.250 nan 0.000 0.483 18 W N 1.597 122.938 121.300 0.068 0.000 2.316 18 W HA -0.276 4.383 4.660 -0.002 0.000 0.324 18 W C 1.381 177.983 176.519 0.138 0.000 1.196 18 W CA 1.565 58.973 57.345 0.106 0.000 1.232 18 W CB -0.174 29.347 29.460 0.101 0.000 1.191 18 W HN 0.135 nan 8.180 nan 0.000 0.453 19 E N 0.483 120.740 120.200 0.094 0.000 2.086 19 E HA -0.258 4.091 4.350 -0.003 0.000 0.200 19 E C 2.168 178.705 176.600 -0.106 0.000 1.012 19 E CA 2.110 58.453 56.400 -0.095 0.000 0.812 19 E CB -0.695 29.027 29.700 0.037 0.000 0.743 19 E HN 0.165 nan 8.360 nan 0.000 0.453 20 S N 0.616 116.313 115.700 -0.005 0.000 2.365 20 S HA -0.249 4.219 4.470 -0.003 0.000 0.221 20 S C 1.825 176.403 174.600 -0.037 0.000 1.037 20 S CA 1.706 59.903 58.200 -0.005 0.000 1.060 20 S CB -0.617 62.610 63.200 0.044 0.000 0.974 20 S HN 0.414 nan 8.310 nan 0.000 0.427 21 Y N 1.742 121.963 120.300 -0.131 0.000 2.128 21 Y HA -0.144 4.404 4.550 -0.003 0.000 0.284 21 Y C 2.145 177.868 175.900 -0.295 0.000 1.154 21 Y CA 1.336 59.336 58.100 -0.166 0.000 1.149 21 Y CB -0.481 37.912 38.460 -0.111 0.000 0.976 21 Y HN 0.175 nan 8.280 nan 0.000 0.505 22 L N 1.178 122.160 121.223 -0.401 0.000 2.191 22 L HA -0.189 4.149 4.340 -0.003 0.000 0.212 22 L C 1.737 178.359 176.870 -0.413 0.000 1.103 22 L CA 1.738 56.223 54.840 -0.591 0.000 0.769 22 L CB -1.080 40.468 42.059 -0.852 0.000 0.908 22 L HN 0.287 nan 8.230 nan 0.000 0.438 23 N N -0.750 117.769 118.700 -0.301 0.000 2.290 23 N HA -0.015 4.723 4.740 -0.003 0.000 0.179 23 N C 1.531 176.915 175.510 -0.210 0.000 1.016 23 N CA 0.808 53.734 53.050 -0.206 0.000 0.871 23 N CB -0.132 38.275 38.487 -0.134 0.000 0.987 23 N HN 0.329 nan 8.380 nan 0.000 0.431 24 L N 0.498 121.576 121.223 -0.242 0.000 2.721 24 L HA -0.050 4.288 4.340 -0.003 0.000 0.241 24 L C 1.344 178.051 176.870 -0.271 0.000 1.168 24 L CA 0.356 55.063 54.840 -0.221 0.000 0.866 24 L CB -0.332 41.603 42.059 -0.206 0.000 0.996 24 L HN 0.225 nan 8.230 nan 0.000 0.451 25 L N -1.535 119.499 121.223 -0.314 0.000 2.546 25 L HA -0.014 4.324 4.340 -0.003 0.000 0.182 25 L C 2.444 179.205 176.870 -0.182 0.000 1.167 25 L CA 0.432 55.103 54.840 -0.282 0.000 0.845 25 L CB -0.456 41.386 42.059 -0.361 0.000 1.134 25 L HN 0.160 nan 8.230 nan 0.000 0.500 26 Q N 0.621 120.320 119.800 -0.169 0.000 1.993 26 Q HA -0.203 4.135 4.340 -0.003 0.000 0.202 26 Q C 1.780 177.722 176.000 -0.097 0.000 0.984 26 Q CA 1.840 57.573 55.803 -0.117 0.000 0.837 26 Q CB 0.126 28.801 28.738 -0.105 0.000 0.902 26 Q HN 0.419 nan 8.270 nan 0.000 0.423 27 E N 0.570 120.711 120.200 -0.099 0.000 1.987 27 E HA -0.145 4.204 4.350 -0.003 0.000 0.198 27 E C 1.155 177.709 176.600 -0.076 0.000 0.968 27 E CA 1.113 57.467 56.400 -0.078 0.000 0.867 27 E CB -0.212 29.445 29.700 -0.072 0.000 0.819 27 E HN 0.367 nan 8.360 nan 0.000 0.516 28 D N 1.767 122.119 120.400 -0.081 0.000 2.423 28 D HA -0.037 4.601 4.640 -0.003 0.000 0.263 28 D C -0.739 175.514 176.300 -0.079 0.000 1.255 28 D CA 0.433 54.389 54.000 -0.072 0.000 0.965 28 D CB -0.758 39.999 40.800 -0.071 0.000 0.933 28 D HN 0.165 nan 8.370 nan 0.000 0.507 29 E N 0.249 120.399 120.200 -0.083 0.000 0.773 29 E HA -0.211 4.138 4.350 -0.003 0.000 0.322 29 E C -0.254 176.300 176.600 -0.078 0.000 0.646 29 E CA 0.360 56.712 56.400 -0.082 0.000 1.177 29 E CB -0.265 29.398 29.700 -0.061 0.000 0.624 29 E HN 0.459 nan 8.360 nan 0.000 0.334 30 L N 1.957 123.120 121.223 -0.099 0.000 2.250 30 L HA 0.414 4.752 4.340 -0.003 0.000 0.252 30 L C -0.115 176.706 176.870 -0.083 0.000 1.054 30 L CA -1.223 53.567 54.840 -0.083 0.000 0.856 30 L CB 1.490 43.496 42.059 -0.089 0.000 1.443 30 L HN 0.348 nan 8.230 nan 0.000 0.427 31 D N -0.567 119.800 120.400 -0.055 0.000 2.193 31 D HA 0.193 4.831 4.640 -0.003 0.000 0.244 31 D C 0.272 176.561 176.300 -0.019 0.000 1.064 31 D CA -0.445 53.533 54.000 -0.036 0.000 0.845 31 D CB 2.046 42.836 40.800 -0.017 0.000 1.148 31 D HN 0.420 nan 8.370 nan 0.000 0.464 32 E N 2.368 122.569 120.200 0.002 0.000 2.223 32 E HA -0.271 4.077 4.350 -0.003 0.000 0.249 32 E C 2.128 178.792 176.600 0.107 0.000 1.008 32 E CA 2.488 58.941 56.400 0.088 0.000 0.975 32 E CB -1.148 28.633 29.700 0.134 0.000 0.901 32 E HN 0.780 nan 8.360 nan 0.000 0.537 33 G N -0.596 108.255 108.800 0.086 0.000 2.803 33 G HA2 -0.430 3.528 3.960 -0.003 0.000 0.227 33 G HA3 -0.430 3.528 3.960 -0.003 0.000 0.227 33 G C 1.708 176.644 174.900 0.060 0.000 1.129 33 G CA 2.451 47.592 45.100 0.068 0.000 0.755 33 G HN 0.382 nan 8.290 nan 0.000 0.634 34 T N 1.530 116.107 114.554 0.038 0.000 2.668 34 T HA 0.115 4.464 4.350 -0.003 0.000 0.262 34 T C 2.831 177.553 174.700 0.036 0.000 1.045 34 T CA 2.107 64.222 62.100 0.025 0.000 1.152 34 T CB -0.744 68.126 68.868 0.003 0.000 0.864 34 T HN 0.571 nan 8.240 nan 0.000 0.419 35 A N 1.877 124.712 122.820 0.026 0.000 1.894 35 A HA -0.205 4.113 4.320 -0.003 0.000 0.220 35 A C 2.287 179.942 177.584 0.119 0.000 1.237 35 A CA 1.950 54.002 52.037 0.026 0.000 0.660 35 A CB -1.313 17.644 19.000 -0.071 0.000 0.835 35 A HN 0.482 nan 8.150 nan 0.000 0.461 36 L N -0.905 120.433 121.223 0.192 0.000 1.941 36 L HA -0.264 4.074 4.340 -0.003 0.000 0.224 36 L C 2.854 179.780 176.870 0.094 0.000 1.081 36 L CA 1.976 56.916 54.840 0.165 0.000 0.784 36 L CB -1.074 41.061 42.059 0.127 0.000 0.894 36 L HN 0.431 nan 8.230 nan 0.000 0.436 37 S N -0.731 115.011 115.700 0.069 0.000 2.414 37 S HA -0.341 4.127 4.470 -0.003 0.000 0.241 37 S C 2.002 176.627 174.600 0.042 0.000 1.079 37 S CA 2.138 60.367 58.200 0.047 0.000 1.087 37 S CB -0.499 62.722 63.200 0.035 0.000 0.927 37 S HN 0.324 nan 8.310 nan 0.000 0.456 38 R N 0.630 121.155 120.500 0.043 0.000 2.092 38 R HA 0.055 4.393 4.340 -0.003 0.000 0.231 38 R C 1.951 178.275 176.300 0.039 0.000 1.119 38 R CA 1.004 57.123 56.100 0.032 0.000 0.970 38 R CB -0.254 30.059 30.300 0.021 0.000 0.864 38 R HN 0.365 nan 8.270 nan 0.000 0.440 39 L N -0.878 120.381 121.223 0.060 0.000 2.376 39 L HA 0.130 4.468 4.340 -0.003 0.000 0.219 39 L C 1.540 178.440 176.870 0.049 0.000 1.133 39 L CA 1.020 55.898 54.840 0.064 0.000 0.816 39 L CB 0.165 42.286 42.059 0.103 0.000 0.933 39 L HN 0.636 nan 8.230 nan 0.000 0.449 40 G N -0.751 108.075 108.800 0.044 0.000 2.231 40 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.206 40 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.206 40 G C 0.330 175.250 174.900 0.034 0.000 0.996 40 G CA -0.390 44.731 45.100 0.034 0.000 0.645 40 G HN 0.126 nan 8.290 nan 0.000 0.498 41 L N 1.860 123.107 121.223 0.039 0.000 2.617 41 L HA 0.223 4.561 4.340 -0.003 0.000 0.282 41 L C 1.747 178.644 176.870 0.045 0.000 1.174 41 L CA 0.580 55.441 54.840 0.034 0.000 1.016 41 L CB 0.532 42.608 42.059 0.027 0.000 1.337 41 L HN 0.349 nan 8.230 nan 0.000 0.460 42 K N 4.501 124.928 120.400 0.045 0.000 2.029 42 K HA 0.028 4.347 4.320 -0.003 0.000 0.205 42 K C 0.858 177.507 176.600 0.081 0.000 1.042 42 K CA 0.212 56.532 56.287 0.054 0.000 0.949 42 K CB 0.331 32.858 32.500 0.045 0.000 0.740 42 K HN 0.562 nan 8.250 nan 0.000 0.442 43 R N 0.892 121.454 120.500 0.104 0.000 2.404 43 R HA 0.069 4.407 4.340 -0.003 0.000 0.291 43 R C 1.125 177.578 176.300 0.255 0.000 1.025 43 R CA -0.428 55.794 56.100 0.203 0.000 0.991 43 R CB 0.025 30.425 30.300 0.166 0.000 1.053 43 R HN 0.361 nan 8.270 nan 0.000 0.479 44 Y N 0.267 120.572 120.300 0.009 0.000 2.228 44 Y HA -0.332 4.217 4.550 -0.002 0.000 0.285 44 Y C 2.166 178.069 175.900 0.006 0.000 1.178 44 Y CA 0.744 58.849 58.100 0.008 0.000 1.202 44 Y CB -1.087 37.381 38.460 0.013 0.000 0.974 44 Y HN 0.707 nan 8.280 nan 0.000 0.527 45 C N 1.594 120.790 119.300 -0.173 0.000 2.396 45 C HA -0.256 4.203 4.460 -0.003 0.000 0.281 45 C C 2.429 177.374 174.990 -0.076 0.000 1.208 45 C CA 0.632 59.535 59.018 -0.192 0.000 1.754 45 C CB -1.695 25.916 27.740 -0.216 0.000 2.044 45 C HN 0.749 nan 8.230 nan 0.000 0.449 46 c N 0.615 119.184 118.600 -0.051 0.000 2.509 46 c HA 0.352 4.920 4.570 -0.003 0.000 0.301 46 c C 2.429 176.499 174.090 -0.033 0.000 1.317 46 c CA -0.086 56.208 56.329 -0.057 0.000 1.667 46 c CB -2.297 40.186 42.510 -0.045 0.000 1.717 46 c HN 0.731 nan 8.230 nan 0.000 0.595 47 R N 1.881 122.385 120.500 0.006 0.000 2.056 47 R HA 0.003 4.341 4.340 -0.003 0.000 0.215 47 R C 2.545 178.848 176.300 0.005 0.000 1.205 47 R CA 0.822 56.940 56.100 0.028 0.000 1.020 47 R CB -0.161 30.197 30.300 0.096 0.000 0.911 47 R HN 0.471 nan 8.270 nan 0.000 0.451 48 R N 0.389 120.910 120.500 0.035 0.000 2.185 48 R HA -0.175 4.163 4.340 -0.003 0.000 0.247 48 R C 1.836 178.125 176.300 -0.018 0.000 1.159 48 R CA 1.853 57.971 56.100 0.030 0.000 0.988 48 R CB -0.951 29.385 30.300 0.059 0.000 0.871 48 R HN 0.192 nan 8.270 nan 0.000 0.458 49 M N 0.520 120.077 119.600 -0.072 0.000 2.110 49 M HA -0.128 4.351 4.480 -0.003 0.000 0.257 49 M C 1.784 178.023 176.300 -0.101 0.000 1.071 49 M CA 1.740 56.949 55.300 -0.152 0.000 1.096 49 M CB -0.235 32.225 32.600 -0.233 0.000 1.300 49 M HN 0.229 nan 8.290 nan 0.000 0.411 50 I N -0.784 119.727 120.570 -0.098 0.000 2.233 50 I HA -0.173 3.995 4.170 -0.003 0.000 0.243 50 I C 2.229 178.278 176.117 -0.113 0.000 1.093 50 I CA 0.900 62.136 61.300 -0.106 0.000 1.380 50 I CB -1.657 36.185 38.000 -0.262 0.000 1.067 50 I HN 0.330 nan 8.210 nan 0.000 0.413 51 L N 0.506 121.656 121.223 -0.122 0.000 2.447 51 L HA -0.168 4.170 4.340 -0.003 0.000 0.225 51 L C 1.840 178.735 176.870 0.041 0.000 1.148 51 L CA 1.885 56.706 54.840 -0.031 0.000 0.808 51 L CB -0.824 41.246 42.059 0.017 0.000 0.928 51 L HN 0.189 nan 8.230 nan 0.000 0.448 52 T N -2.935 111.642 114.554 0.039 0.000 3.058 52 T HA 0.047 4.395 4.350 -0.003 0.000 0.247 52 T C 0.446 175.191 174.700 0.073 0.000 0.987 52 T CA 0.044 62.180 62.100 0.060 0.000 1.062 52 T CB -0.328 68.575 68.868 0.058 0.000 1.048 52 T HN 0.488 nan 8.240 nan 0.000 0.468 53 H N 2.359 121.401 119.070 -0.047 0.000 3.195 53 H HA 0.060 4.615 4.556 -0.003 0.000 0.302 53 H C -1.026 174.249 175.328 -0.089 0.000 0.950 53 H CA 0.135 56.114 56.048 -0.115 0.000 1.398 53 H CB 0.230 29.827 29.762 -0.275 0.000 1.377 53 H HN 0.003 nan 8.280 nan 0.000 0.572 54 V N 6.277 126.149 119.914 -0.071 0.000 2.318 54 V HA -0.063 4.056 4.120 -0.003 0.000 0.271 54 V C 0.401 176.332 176.094 -0.272 0.000 1.030 54 V CA -0.470 61.713 62.300 -0.195 0.000 0.844 54 V CB 0.999 32.809 31.823 -0.022 0.000 1.015 54 V HN 0.813 nan 8.190 nan 0.000 0.460 55 D N 4.317 124.372 120.400 -0.575 0.000 2.817 55 D HA 0.046 4.685 4.640 -0.003 0.000 0.226 55 D C 1.445 177.720 176.300 -0.041 0.000 1.080 55 D CA 0.392 54.237 54.000 -0.258 0.000 1.114 55 D CB -0.069 40.592 40.800 -0.231 0.000 1.159 55 D HN 0.544 nan 8.370 nan 0.000 0.449 56 L N 0.723 121.927 121.223 -0.032 0.000 2.051 56 L HA -0.240 4.098 4.340 -0.003 0.000 0.214 56 L C 2.456 179.168 176.870 -0.262 0.000 1.076 56 L CA 0.877 55.565 54.840 -0.254 0.000 0.758 56 L CB -0.570 41.282 42.059 -0.345 0.000 0.890 56 L HN 0.430 nan 8.230 nan 0.000 0.433 57 I N 0.058 120.736 120.570 0.179 0.000 2.182 57 I HA -0.397 3.771 4.170 -0.003 0.000 0.248 57 I C 2.612 178.846 176.117 0.196 0.000 1.073 57 I CA 1.663 63.202 61.300 0.397 0.000 1.335 57 I CB -0.104 38.055 38.000 0.265 0.000 1.031 57 I HN 0.348 nan 8.210 nan 0.000 0.420 58 E N 1.079 121.329 120.200 0.083 0.000 2.130 58 E HA -0.264 4.084 4.350 -0.003 0.000 0.196 58 E C 2.097 178.700 176.600 0.005 0.000 0.998 58 E CA 1.617 58.052 56.400 0.058 0.000 0.806 58 E CB -0.199 29.534 29.700 0.054 0.000 0.738 58 E HN 0.669 nan 8.360 nan 0.000 0.459 59 K N -0.696 119.647 120.400 -0.095 0.000 2.243 59 K HA 0.011 4.329 4.320 -0.003 0.000 0.201 59 K C 2.080 178.648 176.600 -0.053 0.000 1.051 59 K CA 0.347 56.545 56.287 -0.148 0.000 0.970 59 K CB -0.087 32.271 32.500 -0.236 0.000 0.755 59 K HN 0.024 nan 8.250 nan 0.000 0.465 60 F N 1.743 121.767 119.950 0.123 0.000 2.146 60 F HA -0.081 4.445 4.527 -0.002 0.000 0.298 60 F C 2.060 177.997 175.800 0.228 0.000 1.096 60 F CA 0.888 59.031 58.000 0.238 0.000 1.275 60 F CB -0.737 38.354 39.000 0.151 0.000 1.008 60 F HN -0.127 nan 8.300 nan 0.000 0.480 61 L N -0.537 120.869 121.223 0.304 0.000 2.131 61 L HA -0.183 4.155 4.340 -0.003 0.000 0.210 61 L C 2.312 179.249 176.870 0.113 0.000 1.092 61 L CA 1.125 56.077 54.840 0.186 0.000 0.759 61 L CB -0.570 41.566 42.059 0.128 0.000 0.903 61 L HN -0.011 nan 8.230 nan 0.000 0.435 62 R N -1.214 119.297 120.500 0.019 0.000 2.395 62 R HA -0.128 4.210 4.340 -0.003 0.000 0.203 62 R C 1.151 177.341 176.300 -0.184 0.000 1.076 62 R CA 0.481 56.522 56.100 -0.098 0.000 1.059 62 R CB -0.019 30.176 30.300 -0.175 0.000 0.860 62 R HN 0.307 nan 8.270 nan 0.000 0.476 63 Y N -1.366 118.977 120.300 0.072 0.000 2.993 63 Y HA 0.004 4.553 4.550 -0.003 0.000 0.218 63 Y C 1.817 177.744 175.900 0.045 0.000 0.928 63 Y CA 1.051 59.188 58.100 0.062 0.000 0.974 63 Y CB 0.002 38.510 38.460 0.080 0.000 1.080 63 Y HN 0.041 nan 8.280 nan 0.000 0.464 64 N N -1.836 117.009 118.700 0.243 0.000 2.930 64 N HA 0.174 4.912 4.740 -0.003 0.000 0.304 64 N C -2.394 173.170 175.510 0.090 0.000 1.223 64 N CA -0.056 53.072 53.050 0.130 0.000 1.498 64 N CB -0.676 37.881 38.487 0.116 0.000 0.848 64 N HN 0.310 nan 8.380 nan 0.000 1.273 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.127 63.100 0.045 0.000 0.000 65 P CB 0.000 31.719 31.700 0.032 0.000 0.000