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 2wwb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDQVMQFVEP SRQFVKDSIR LVKRCTKPDR KEFQKIAMAT AIGFAIMGFI DATA SEQUENCE GFFVKLIHIP INNIIVGG 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 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.255 55.300 -0.075 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.054 0.000 1.302 2 D N 2.174 122.556 120.400 -0.029 0.000 2.705 2 D HA -0.174 4.466 4.640 -0.000 0.000 0.240 2 D C 0.771 177.053 176.300 -0.031 0.000 1.137 2 D CA 1.070 55.057 54.000 -0.021 0.000 0.677 2 D CB -0.408 40.392 40.800 -0.001 0.000 1.049 2 D HN 0.792 nan 8.370 nan 0.000 0.427 3 Q N -0.543 119.232 119.800 -0.043 0.000 2.079 3 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 3 Q C 2.270 178.246 176.000 -0.039 0.000 0.974 3 Q CA 1.375 57.153 55.803 -0.042 0.000 0.840 3 Q CB 0.319 29.027 28.738 -0.049 0.000 0.898 3 Q HN 0.362 nan 8.270 nan 0.000 0.430 4 V N -0.698 119.187 119.914 -0.048 0.000 3.379 4 V HA 0.101 4.221 4.120 -0.000 0.000 0.249 4 V C 0.531 176.599 176.094 -0.042 0.000 1.184 4 V CA 0.037 62.309 62.300 -0.046 0.000 1.106 4 V CB 0.429 32.216 31.823 -0.059 0.000 0.826 4 V HN 0.470 nan 8.190 nan 0.000 0.465 5 M N 1.361 120.933 119.600 -0.046 0.000 4.023 5 M HA -0.110 4.370 4.480 -0.000 0.000 0.157 5 M C -0.849 175.417 176.300 -0.056 0.000 1.528 5 M CA 0.584 55.864 55.300 -0.033 0.000 1.090 5 M CB -1.256 31.337 32.600 -0.013 0.000 1.344 5 M HN 0.670 nan 8.290 nan 0.000 0.221 6 Q N 2.266 122.013 119.800 -0.089 0.000 2.738 6 Q HA 0.543 4.883 4.340 -0.000 0.000 0.301 6 Q C 0.158 176.061 176.000 -0.161 0.000 0.901 6 Q CA -0.244 55.445 55.803 -0.189 0.000 0.756 6 Q CB 1.086 29.611 28.738 -0.355 0.000 1.463 6 Q HN 0.562 nan 8.270 nan 0.000 0.432 7 F N -0.605 119.356 119.950 0.019 0.000 2.558 7 F HA 0.162 4.689 4.527 -0.000 0.000 0.298 7 F C 1.316 177.135 175.800 0.032 0.000 1.119 7 F CA 0.419 58.436 58.000 0.028 0.000 1.451 7 F CB -0.305 38.711 39.000 0.026 0.000 1.091 7 F HN 0.280 nan 8.300 nan 0.000 0.563 8 V N 0.963 120.633 119.914 -0.407 0.000 2.719 8 V HA -0.113 4.006 4.120 -0.000 0.000 0.252 8 V C 2.260 178.305 176.094 -0.081 0.000 1.065 8 V CA 1.678 63.877 62.300 -0.168 0.000 1.086 8 V CB -0.259 31.403 31.823 -0.269 0.000 0.700 8 V HN 0.262 nan 8.190 nan 0.000 0.467 9 E N 1.070 121.204 120.200 -0.109 0.000 2.077 9 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 9 E C -0.274 176.297 176.600 -0.048 0.000 0.989 9 E CA 1.761 58.117 56.400 -0.074 0.000 0.800 9 E CB -1.632 28.021 29.700 -0.079 0.000 0.746 9 E HN 0.610 nan 8.360 nan 0.000 0.452 10 P HA 0.062 nan 4.420 nan 0.000 0.240 10 P C 1.488 178.785 177.300 -0.004 0.000 1.190 10 P CA 0.816 63.902 63.100 -0.024 0.000 0.781 10 P CB 0.270 32.020 31.700 0.083 0.000 0.931 11 S N 0.201 115.956 115.700 0.092 0.000 2.383 11 S HA -0.099 4.371 4.470 -0.000 0.000 0.227 11 S C 2.036 176.682 174.600 0.078 0.000 1.026 11 S CA 0.893 59.193 58.200 0.167 0.000 0.981 11 S CB -0.506 62.788 63.200 0.156 0.000 0.818 11 S HN 0.052 nan 8.310 nan 0.000 0.472 12 R N 0.226 120.718 120.500 -0.013 0.000 2.091 12 R HA -0.090 4.250 4.340 -0.000 0.000 0.238 12 R C 2.546 178.801 176.300 -0.075 0.000 1.136 12 R CA 1.762 57.841 56.100 -0.035 0.000 0.959 12 R CB -0.315 29.953 30.300 -0.054 0.000 0.856 12 R HN 0.367 nan 8.270 nan 0.000 0.437 13 Q N -0.293 119.388 119.800 -0.200 0.000 2.079 13 Q HA -0.052 4.288 4.340 -0.000 0.000 0.200 13 Q C 1.718 177.586 176.000 -0.221 0.000 0.974 13 Q CA 1.555 57.192 55.803 -0.276 0.000 0.840 13 Q CB -0.146 28.311 28.738 -0.468 0.000 0.898 13 Q HN 0.359 nan 8.270 nan 0.000 0.430 14 F N -1.104 118.852 119.950 0.010 0.000 2.325 14 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 14 F C 2.003 177.809 175.800 0.010 0.000 1.090 14 F CA 0.085 58.092 58.000 0.010 0.000 1.392 14 F CB -0.011 38.997 39.000 0.014 0.000 1.053 14 F HN -0.105 nan 8.300 nan 0.000 0.521 15 V N 0.526 120.533 119.914 0.156 0.000 2.407 15 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 15 V C 2.122 178.252 176.094 0.060 0.000 1.055 15 V CA 1.766 64.122 62.300 0.093 0.000 1.049 15 V CB -0.531 31.331 31.823 0.064 0.000 0.662 15 V HN 0.295 nan 8.190 nan 0.000 0.455 16 K N 0.017 120.438 120.400 0.036 0.000 2.097 16 K HA -0.247 4.073 4.320 -0.000 0.000 0.206 16 K C 1.896 178.517 176.600 0.034 0.000 1.049 16 K CA 1.971 58.270 56.287 0.020 0.000 0.933 16 K CB -0.261 32.236 32.500 -0.005 0.000 0.717 16 K HN 0.606 nan 8.250 nan 0.000 0.442 17 D N 0.159 120.595 120.400 0.061 0.000 2.123 17 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 17 D C 2.015 178.352 176.300 0.061 0.000 0.976 17 D CA 1.090 55.131 54.000 0.069 0.000 0.831 17 D CB 0.054 40.920 40.800 0.110 0.000 0.974 17 D HN -0.038 nan 8.370 nan 0.000 0.469 18 S N -1.020 114.724 115.700 0.073 0.000 2.402 18 S HA -0.086 4.384 4.470 -0.000 0.000 0.229 18 S C 1.855 176.478 174.600 0.038 0.000 1.021 18 S CA 0.477 58.711 58.200 0.057 0.000 0.974 18 S CB -0.352 62.889 63.200 0.068 0.000 0.800 18 S HN 0.332 nan 8.310 nan 0.000 0.484 19 I N 1.852 122.444 120.570 0.036 0.000 2.546 19 I HA -0.032 4.138 4.170 -0.000 0.000 0.255 19 I C 2.245 178.373 176.117 0.019 0.000 1.163 19 I CA 1.048 62.363 61.300 0.026 0.000 1.457 19 I CB -0.175 37.839 38.000 0.024 0.000 1.092 19 I HN 0.233 nan 8.210 nan 0.000 0.434 20 R N -0.413 120.099 120.500 0.020 0.000 2.073 20 R HA -0.094 4.246 4.340 -0.000 0.000 0.229 20 R C 2.254 178.561 176.300 0.013 0.000 1.120 20 R CA 1.462 57.571 56.100 0.015 0.000 0.967 20 R CB -0.708 29.601 30.300 0.016 0.000 0.862 20 R HN 0.319 nan 8.270 nan 0.000 0.436 21 L N 1.481 122.714 121.223 0.016 0.000 2.056 21 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 21 L C 2.330 179.206 176.870 0.009 0.000 1.078 21 L CA 1.104 55.951 54.840 0.012 0.000 0.749 21 L CB -0.079 41.989 42.059 0.016 0.000 0.901 21 L HN 0.082 nan 8.230 nan 0.000 0.433 22 V N -3.530 116.391 119.914 0.011 0.000 2.548 22 V HA -0.161 3.959 4.120 -0.000 0.000 0.249 22 V C 2.339 178.437 176.094 0.007 0.000 1.055 22 V CA 1.535 63.840 62.300 0.009 0.000 1.065 22 V CB -0.862 30.968 31.823 0.012 0.000 0.681 22 V HN 0.385 nan 8.190 nan 0.000 0.462 23 K N 0.150 120.554 120.400 0.007 0.000 2.167 23 K HA 0.098 4.418 4.320 -0.000 0.000 0.203 23 K C 2.234 178.835 176.600 0.001 0.000 1.052 23 K CA 1.079 57.368 56.287 0.004 0.000 0.956 23 K CB -0.060 32.443 32.500 0.005 0.000 0.735 23 K HN 0.399 nan 8.250 nan 0.000 0.451 24 R N -0.596 119.904 120.500 -0.000 0.000 2.362 24 R HA 0.171 4.511 4.340 -0.000 0.000 0.227 24 R C -0.235 176.060 176.300 -0.008 0.000 0.905 24 R CA -0.177 55.920 56.100 -0.004 0.000 1.067 24 R CB 0.483 30.781 30.300 -0.002 0.000 1.078 24 R HN 0.072 nan 8.270 nan 0.000 0.516 25 C N -0.659 118.636 119.300 -0.008 0.000 2.493 25 C HA 0.622 5.081 4.460 -0.000 0.000 0.326 25 C C 0.365 175.346 174.990 -0.015 0.000 1.200 25 C CA -0.576 58.435 59.018 -0.012 0.000 1.739 25 C CB 1.919 29.654 27.740 -0.009 0.000 2.300 25 C HN 0.161 nan 8.230 nan 0.000 0.500 26 T N 1.250 115.787 114.554 -0.027 0.000 2.883 26 T HA 0.411 4.761 4.350 -0.000 0.000 0.301 26 T C -0.819 173.846 174.700 -0.057 0.000 1.158 26 T CA -0.553 61.525 62.100 -0.037 0.000 1.007 26 T CB 0.923 69.763 68.868 -0.047 0.000 1.186 26 T HN 0.701 nan 8.240 nan 0.000 0.499 27 K N 2.206 122.563 120.400 -0.071 0.000 2.230 27 K HA 0.325 4.645 4.320 -0.000 0.000 0.253 27 K C -2.443 173.991 176.600 -0.277 0.000 1.008 27 K CA -1.434 54.780 56.287 -0.121 0.000 0.910 27 K CB -0.015 32.441 32.500 -0.074 0.000 0.994 27 K HN 0.358 nan 8.250 nan 0.000 0.495 28 P HA -0.080 nan 4.420 nan 0.000 0.260 28 P C -1.184 175.584 177.300 -0.887 0.000 1.185 28 P CA 0.570 63.335 63.100 -0.557 0.000 0.763 28 P CB 0.261 31.663 31.700 -0.496 0.000 0.776 29 D N 5.340 125.457 120.400 -0.473 0.000 2.428 29 D HA 0.095 4.734 4.640 -0.000 0.000 0.221 29 D C 1.174 177.327 176.300 -0.246 0.000 1.123 29 D CA -0.192 53.602 54.000 -0.344 0.000 0.869 29 D CB 0.633 41.330 40.800 -0.173 0.000 1.032 29 D HN 0.325 nan 8.370 nan 0.000 0.506 30 R N 1.965 122.343 120.500 -0.203 0.000 1.382 30 R HA -0.393 3.947 4.340 -0.000 0.000 0.042 30 R C 1.793 178.136 176.300 0.071 0.000 0.945 30 R CA 2.439 58.582 56.100 0.071 0.000 0.511 30 R CB -0.987 29.376 30.300 0.104 0.000 0.566 30 R HN 0.344 nan 8.270 nan 0.000 0.280 31 K N 0.853 121.256 120.400 0.005 0.000 2.103 31 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 31 K C 1.550 178.152 176.600 0.003 0.000 1.048 31 K CA 2.066 58.359 56.287 0.010 0.000 0.930 31 K CB -0.014 32.480 32.500 -0.010 0.000 0.716 31 K HN 0.185 nan 8.250 nan 0.000 0.444 32 E N -0.714 119.448 120.200 -0.063 0.000 2.478 32 E HA 0.022 4.372 4.350 -0.000 0.000 0.194 32 E C 1.104 177.679 176.600 -0.041 0.000 1.045 32 E CA 0.198 56.553 56.400 -0.075 0.000 0.868 32 E CB 0.075 29.696 29.700 -0.132 0.000 0.885 32 E HN 0.228 nan 8.360 nan 0.000 0.505 33 F N 0.352 120.295 119.950 -0.012 0.000 2.128 33 F HA -0.096 4.431 4.527 -0.000 0.000 0.295 33 F C 2.377 178.168 175.800 -0.014 0.000 1.100 33 F CA 1.110 59.101 58.000 -0.015 0.000 1.260 33 F CB -0.491 38.501 39.000 -0.013 0.000 1.009 33 F HN 0.075 nan 8.300 nan 0.000 0.476 34 Q N 0.763 120.684 119.800 0.202 0.000 2.123 34 Q HA -0.148 4.192 4.340 -0.000 0.000 0.199 34 Q C 2.157 178.199 176.000 0.070 0.000 0.966 34 Q CA 1.637 57.504 55.803 0.107 0.000 0.845 34 Q CB -0.267 28.520 28.738 0.081 0.000 0.907 34 Q HN 0.325 nan 8.270 nan 0.000 0.439 35 K N 0.162 120.596 120.400 0.055 0.000 2.057 35 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 35 K C 2.010 178.626 176.600 0.027 0.000 1.050 35 K CA 1.591 57.896 56.287 0.031 0.000 0.935 35 K CB -0.350 32.157 32.500 0.012 0.000 0.715 35 K HN 0.499 nan 8.250 nan 0.000 0.439 36 I N -2.068 118.521 120.570 0.031 0.000 2.353 36 I HA -0.074 4.096 4.170 -0.000 0.000 0.248 36 I C 2.244 178.371 176.117 0.017 0.000 1.119 36 I CA 1.340 62.652 61.300 0.020 0.000 1.417 36 I CB -0.622 37.389 38.000 0.017 0.000 1.078 36 I HN 0.011 nan 8.210 nan 0.000 0.421 37 A N 1.680 124.518 122.820 0.030 0.000 1.898 37 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 37 A C 2.517 180.114 177.584 0.022 0.000 1.181 37 A CA 1.977 54.025 52.037 0.017 0.000 0.620 37 A CB -0.667 18.348 19.000 0.024 0.000 0.819 37 A HN 0.616 nan 8.150 nan 0.000 0.442 38 M N -0.379 119.239 119.600 0.030 0.000 2.132 38 M HA -0.099 4.381 4.480 -0.000 0.000 0.263 38 M C 2.232 178.550 176.300 0.031 0.000 1.065 38 M CA 1.717 57.036 55.300 0.031 0.000 1.122 38 M CB -0.213 32.406 32.600 0.031 0.000 1.365 38 M HN 0.396 nan 8.290 nan 0.000 0.411 39 A N -0.229 122.606 122.820 0.025 0.000 1.930 39 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 39 A C 1.690 179.291 177.584 0.029 0.000 1.175 39 A CA 1.864 53.916 52.037 0.024 0.000 0.627 39 A CB -0.888 18.122 19.000 0.017 0.000 0.815 39 A HN 0.575 nan 8.150 nan 0.000 0.443 40 T N -2.100 112.471 114.554 0.027 0.000 4.030 40 T HA 0.475 4.825 4.350 -0.000 0.000 0.282 40 T C 1.801 176.535 174.700 0.058 0.000 1.102 40 T CA 0.848 62.972 62.100 0.039 0.000 1.138 40 T CB -0.448 68.429 68.868 0.014 0.000 2.308 40 T HN 1.366 nan 8.240 nan 0.000 0.456 41 A N 0.516 123.381 122.820 0.076 0.000 1.473 41 A HA -0.294 4.026 4.320 -0.000 0.000 0.223 41 A C 1.869 179.522 177.584 0.116 0.000 0.365 41 A CA 2.442 54.545 52.037 0.110 0.000 1.096 41 A CB -2.430 16.611 19.000 0.068 0.000 1.465 41 A HN 0.699 nan 8.150 nan 0.000 0.719 42 I N -0.412 120.209 120.570 0.084 0.000 2.286 42 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 42 I C 2.612 178.769 176.117 0.067 0.000 1.115 42 I CA 1.551 62.898 61.300 0.078 0.000 1.392 42 I CB -0.803 37.241 38.000 0.074 0.000 1.065 42 I HN 0.592 nan 8.210 nan 0.000 0.418 43 G N 0.295 109.140 108.800 0.075 0.000 2.421 43 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 43 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 43 G C 1.649 176.604 174.900 0.092 0.000 1.143 43 G CA 0.121 45.263 45.100 0.070 0.000 0.784 43 G HN 0.372 nan 8.290 nan 0.000 0.541 44 F N 1.790 121.699 119.950 -0.068 0.000 2.163 44 F HA 0.173 4.700 4.527 -0.000 0.000 0.297 44 F C 2.789 178.474 175.800 -0.191 0.000 1.094 44 F CA 1.085 59.022 58.000 -0.106 0.000 1.290 44 F CB 0.212 39.156 39.000 -0.093 0.000 1.017 44 F HN 0.221 nan 8.300 nan 0.000 0.483 45 A N 0.288 122.972 122.820 -0.227 0.000 1.898 45 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 45 A C 2.009 179.279 177.584 -0.523 0.000 1.181 45 A CA 1.716 53.421 52.037 -0.555 0.000 0.620 45 A CB -1.059 17.785 19.000 -0.261 0.000 0.819 45 A HN 0.471 nan 8.150 nan 0.000 0.442 46 I N -0.627 119.846 120.570 -0.162 0.000 2.315 46 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 46 I C 2.306 178.359 176.117 -0.107 0.000 1.117 46 I CA 1.373 62.652 61.300 -0.035 0.000 1.404 46 I CB -0.208 37.823 38.000 0.053 0.000 1.071 46 I HN 0.227 nan 8.210 nan 0.000 0.419 47 M N -0.232 119.278 119.600 -0.151 0.000 2.117 47 M HA -0.064 4.416 4.480 -0.000 0.000 0.262 47 M C 2.321 178.493 176.300 -0.213 0.000 1.065 47 M CA 1.702 56.916 55.300 -0.143 0.000 1.114 47 M CB -2.024 30.503 32.600 -0.120 0.000 1.361 47 M HN 0.385 nan 8.290 nan 0.000 0.408 48 G N -1.491 107.084 108.800 -0.375 0.000 2.448 48 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.218 48 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.218 48 G C 1.459 176.231 174.900 -0.214 0.000 1.135 48 G CA 0.097 44.959 45.100 -0.396 0.000 0.784 48 G HN 0.416 nan 8.290 nan 0.000 0.543 49 F N 0.719 120.473 119.950 -0.327 0.000 2.698 49 F HA 0.170 4.697 4.527 -0.000 0.000 0.295 49 F C 2.485 177.687 175.800 -0.997 0.000 1.124 49 F CA -0.211 57.431 58.000 -0.597 0.000 1.426 49 F CB 0.126 38.676 39.000 -0.750 0.000 1.120 49 F HN 0.139 nan 8.300 nan 0.000 0.583 50 I N -1.857 118.503 120.570 -0.349 0.000 2.315 50 I HA -0.021 4.149 4.170 -0.000 0.000 0.248 50 I C 2.443 178.537 176.117 -0.038 0.000 1.117 50 I CA 1.703 62.905 61.300 -0.164 0.000 1.404 50 I CB -1.314 36.696 38.000 0.018 0.000 1.071 50 I HN -0.006 nan 8.210 nan 0.000 0.419 51 G N 0.269 109.045 108.800 -0.041 0.000 2.448 51 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.218 51 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.218 51 G C 1.660 176.597 174.900 0.062 0.000 1.135 51 G CA 0.288 45.390 45.100 0.004 0.000 0.784 51 G HN 0.471 nan 8.290 nan 0.000 0.543 52 F N -0.143 119.750 119.950 -0.095 0.000 2.186 52 F HA 0.039 4.566 4.527 -0.000 0.000 0.299 52 F C 2.193 178.020 175.800 0.044 0.000 1.090 52 F CA 0.328 58.302 58.000 -0.043 0.000 1.307 52 F CB 0.174 39.148 39.000 -0.045 0.000 1.019 52 F HN 0.082 nan 8.300 nan 0.000 0.489 53 F N -0.160 119.897 119.950 0.177 0.000 2.259 53 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 53 F C 2.471 178.236 175.800 -0.058 0.000 1.088 53 F CA 0.994 59.003 58.000 0.015 0.000 1.358 53 F CB -1.573 37.426 39.000 -0.002 0.000 1.040 53 F HN -0.076 nan 8.300 nan 0.000 0.505 54 V N -0.460 119.531 119.914 0.128 0.000 2.427 54 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 54 V C 2.243 178.037 176.094 -0.500 0.000 1.051 54 V CA 2.157 64.375 62.300 -0.137 0.000 1.048 54 V CB -0.910 30.951 31.823 0.064 0.000 0.666 54 V HN 0.348 nan 8.190 nan 0.000 0.456 55 K N -0.149 120.186 120.400 -0.108 0.000 2.211 55 K HA -0.080 4.240 4.320 -0.000 0.000 0.203 55 K C 2.218 178.807 176.600 -0.019 0.000 1.050 55 K CA 1.469 57.753 56.287 -0.005 0.000 0.945 55 K CB -0.225 32.354 32.500 0.132 0.000 0.732 55 K HN 0.559 nan 8.250 nan 0.000 0.451 56 L N 1.412 122.621 121.223 -0.024 0.000 2.046 56 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 56 L C 1.934 178.761 176.870 -0.072 0.000 1.077 56 L CA 1.601 56.422 54.840 -0.031 0.000 0.747 56 L CB -0.570 41.470 42.059 -0.032 0.000 0.896 56 L HN 0.226 nan 8.230 nan 0.000 0.432 57 I N -0.234 120.237 120.570 -0.165 0.000 2.233 57 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 57 I C 2.530 178.655 176.117 0.013 0.000 1.093 57 I CA 1.366 62.599 61.300 -0.111 0.000 1.380 57 I CB -1.550 36.362 38.000 -0.147 0.000 1.067 57 I HN 0.405 nan 8.210 nan 0.000 0.413 58 H N 0.009 119.103 119.070 0.040 0.000 2.372 58 H HA 0.004 4.560 4.556 -0.000 0.000 0.301 58 H C 2.380 177.725 175.328 0.028 0.000 1.065 58 H CA 0.897 56.965 56.048 0.033 0.000 1.364 58 H CB 0.382 30.167 29.762 0.038 0.000 1.406 58 H HN 0.170 nan 8.280 nan 0.000 0.521 59 I N 1.353 122.010 120.570 0.144 0.000 2.315 59 I HA -0.092 4.078 4.170 -0.000 0.000 0.248 59 I C -1.042 175.113 176.117 0.063 0.000 1.117 59 I CA 0.646 62.000 61.300 0.089 0.000 1.404 59 I CB -0.105 37.938 38.000 0.070 0.000 1.071 59 I HN 0.134 nan 8.210 nan 0.000 0.419 60 P HA 0.085 nan 4.420 nan 0.000 0.253 60 P C 1.387 178.707 177.300 0.034 0.000 1.260 60 P CA 0.725 63.845 63.100 0.033 0.000 0.800 60 P CB 0.041 31.752 31.700 0.020 0.000 1.162 61 I N 0.196 120.795 120.570 0.048 0.000 2.202 61 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 61 I C 2.015 178.148 176.117 0.028 0.000 1.091 61 I CA 1.802 63.126 61.300 0.040 0.000 1.368 61 I CB -0.764 37.266 38.000 0.050 0.000 1.058 61 I HN 0.111 nan 8.210 nan 0.000 0.410 62 N N 0.715 119.433 118.700 0.029 0.000 2.106 62 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 62 N C 0.628 176.148 175.510 0.017 0.000 1.029 62 N CA 0.914 53.976 53.050 0.021 0.000 0.848 62 N CB -0.176 38.323 38.487 0.020 0.000 1.007 62 N HN 0.319 nan 8.380 nan 0.000 0.423 63 N N -1.253 117.458 118.700 0.019 0.000 2.406 63 N HA 0.242 4.982 4.740 -0.000 0.000 0.283 63 N C -1.908 173.611 175.510 0.015 0.000 1.074 63 N CA -0.642 52.416 53.050 0.014 0.000 0.916 63 N CB 1.499 39.994 38.487 0.013 0.000 1.639 63 N HN 0.262 nan 8.380 nan 0.000 0.485 64 I N 5.137 125.713 120.570 0.011 0.000 2.662 64 I HA 0.127 4.297 4.170 -0.000 0.000 0.285 64 I C 0.649 176.770 176.117 0.007 0.000 1.161 64 I CA 0.419 61.724 61.300 0.008 0.000 1.415 64 I CB 0.176 38.178 38.000 0.004 0.000 1.385 64 I HN 0.747 nan 8.210 nan 0.000 0.552 65 I N 5.085 125.659 120.570 0.008 0.000 4.730 65 I HA 0.257 4.427 4.170 -0.000 0.000 0.332 65 I C 0.550 176.668 176.117 0.002 0.000 1.299 65 I CA -0.041 61.263 61.300 0.007 0.000 1.294 65 I CB 0.971 38.978 38.000 0.012 0.000 1.317 65 I HN 0.456 nan 8.210 nan 0.000 0.457 66 V N 0.960 120.873 119.914 -0.002 0.000 3.799 66 V HA 0.529 4.649 4.120 -0.000 0.000 0.274 66 V C 0.575 176.660 176.094 -0.016 0.000 1.719 66 V CA 0.611 62.904 62.300 -0.011 0.000 1.171 66 V CB 0.241 32.055 31.823 -0.014 0.000 0.963 66 V HN 0.821 nan 8.190 nan 0.000 0.383 67 G N -0.070 108.724 108.800 -0.009 0.000 2.716 67 G HA2 0.445 4.405 3.960 -0.000 0.000 0.686 67 G HA3 0.445 4.405 3.960 -0.000 0.000 0.686 67 G C 0.171 175.062 174.900 -0.014 0.000 1.337 67 G CA -0.106 44.988 45.100 -0.010 0.000 0.829 67 G HN 1.990 nan 8.290 nan 0.000 0.599 68 G N 0.000 108.795 108.800 -0.009 0.000 0.000 68 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 68 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 68 G CA 0.000 45.093 45.100 -0.011 0.000 0.000 68 G HN 0.000 nan 8.290 nan 0.000 0.000