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 2nvq_1_J 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 0.000 176.383 176.300 0.138 0.000 1.140 1 M CA 0.000 55.407 55.300 0.178 0.000 0.988 1 M CB 0.000 32.717 32.600 0.194 0.000 1.302 2 I N 0.184 120.805 120.570 0.086 0.000 8.883 2 I HA -0.166 4.005 4.170 0.001 0.000 0.126 2 I C -0.322 175.611 176.117 -0.307 0.000 1.864 2 I CA 0.375 61.645 61.300 -0.050 0.000 2.038 2 I CB -0.554 37.436 38.000 -0.017 0.000 3.914 2 I HN 0.008 nan 8.210 nan 0.000 0.169 3 V N 6.868 126.446 119.914 -0.560 0.000 2.529 3 V HA 0.177 4.298 4.120 0.001 0.000 0.292 3 V C -1.733 174.081 176.094 -0.467 0.000 1.028 3 V CA -1.050 60.734 62.300 -0.859 0.000 1.074 3 V CB 0.340 31.893 31.823 -0.451 0.000 0.958 3 V HN 0.554 nan 8.190 nan 0.000 0.481 4 P HA 0.185 nan 4.420 nan 0.000 0.271 4 P C -0.254 176.883 177.300 -0.271 0.000 1.216 4 P CA -0.239 62.676 63.100 -0.309 0.000 0.771 4 P CB 0.409 31.882 31.700 -0.379 0.000 0.864 5 V N 4.672 124.474 119.914 -0.188 0.000 2.788 5 V HA -0.020 4.100 4.120 0.001 0.000 0.307 5 V C 0.838 176.808 176.094 -0.205 0.000 1.069 5 V CA -0.149 62.059 62.300 -0.153 0.000 1.173 5 V CB -0.990 30.776 31.823 -0.095 0.000 0.925 5 V HN 0.668 nan 8.190 nan 0.000 0.492 6 R N 1.255 121.652 120.500 -0.171 0.000 1.602 6 R HA -0.158 4.182 4.340 0.001 0.000 0.389 6 R C 0.068 176.200 176.300 -0.280 0.000 1.286 6 R CA 0.309 56.307 56.100 -0.171 0.000 1.170 6 R CB -1.560 28.668 30.300 -0.120 0.000 3.387 6 R HN 1.096 nan 8.270 nan 0.000 0.484 7 C N 5.138 124.297 119.300 -0.235 0.000 2.334 7 C HA -0.066 4.395 4.460 0.001 0.000 0.395 7 C C 1.952 176.810 174.990 -0.221 0.000 1.507 7 C CA 0.029 58.896 59.018 -0.252 0.000 1.494 7 C CB -0.938 26.726 27.740 -0.128 0.000 2.509 7 C HN 0.634 nan 8.230 nan 0.000 0.599 8 F N 3.752 123.685 119.950 -0.029 0.000 2.027 8 F HA -0.220 4.307 4.527 0.000 0.000 0.297 8 F C 2.723 178.509 175.800 -0.023 0.000 1.129 8 F CA 2.463 60.450 58.000 -0.022 0.000 1.195 8 F CB -0.778 38.214 39.000 -0.014 0.000 0.960 8 F HN 0.794 nan 8.300 nan 0.000 0.485 9 S N -0.727 115.080 115.700 0.178 0.000 2.382 9 S HA -0.227 4.244 4.470 0.001 0.000 0.228 9 S C 1.944 176.557 174.600 0.022 0.000 1.027 9 S CA 1.134 59.383 58.200 0.081 0.000 0.991 9 S CB -1.269 61.962 63.200 0.052 0.000 0.823 9 S HN 0.650 nan 8.310 nan 0.000 0.469 10 C N -0.875 118.421 119.300 -0.007 0.000 2.628 10 C HA 0.785 5.246 4.460 0.001 0.000 0.393 10 C C 2.140 177.112 174.990 -0.029 0.000 1.328 10 C CA 0.336 59.337 59.018 -0.030 0.000 2.079 10 C CB 0.031 27.737 27.740 -0.057 0.000 2.663 10 C HN 0.884 nan 8.230 nan 0.000 0.557 11 G N 0.911 109.687 108.800 -0.040 0.000 2.218 11 G HA2 -0.175 3.785 3.960 0.001 0.000 0.216 11 G HA3 -0.175 3.785 3.960 0.001 0.000 0.216 11 G C 0.064 174.930 174.900 -0.055 0.000 0.994 11 G CA 0.210 45.283 45.100 -0.044 0.000 0.637 11 G HN 0.765 nan 8.290 nan 0.000 0.505 12 K N 1.653 122.018 120.400 -0.059 0.000 2.491 12 K HA 0.326 4.646 4.320 0.001 0.000 0.279 12 K C 1.267 177.824 176.600 -0.072 0.000 1.026 12 K CA 0.357 56.609 56.287 -0.058 0.000 1.070 12 K CB 0.436 32.902 32.500 -0.057 0.000 0.887 12 K HN 0.625 nan 8.250 nan 0.000 0.481 13 V N 3.617 123.495 119.914 -0.060 0.000 2.485 13 V HA 0.008 4.129 4.120 0.001 0.000 0.287 13 V C 0.957 177.013 176.094 -0.064 0.000 1.022 13 V CA -0.111 62.150 62.300 -0.065 0.000 1.067 13 V CB 0.569 32.365 31.823 -0.045 0.000 0.967 13 V HN 0.660 nan 8.190 nan 0.000 0.479 14 V N 1.099 120.961 119.914 -0.086 0.000 3.572 14 V HA 0.373 4.493 4.120 0.001 0.000 0.260 14 V C 2.167 178.228 176.094 -0.055 0.000 1.324 14 V CA 0.918 63.173 62.300 -0.075 0.000 1.068 14 V CB -0.468 31.288 31.823 -0.110 0.000 0.837 14 V HN 0.855 nan 8.190 nan 0.000 0.450 15 G N 2.390 111.141 108.800 -0.082 0.000 2.568 15 G HA2 -0.286 3.675 3.960 0.001 0.000 0.220 15 G HA3 -0.286 3.675 3.960 0.001 0.000 0.220 15 G C 0.978 175.881 174.900 0.006 0.000 1.104 15 G CA 1.410 46.473 45.100 -0.061 0.000 0.738 15 G HN 0.789 nan 8.290 nan 0.000 0.574 16 D N -0.658 119.753 120.400 0.017 0.000 2.363 16 D HA 0.083 4.723 4.640 0.001 0.000 0.214 16 D C 1.441 177.782 176.300 0.069 0.000 1.093 16 D CA -0.007 54.018 54.000 0.042 0.000 0.837 16 D CB -0.010 40.803 40.800 0.021 0.000 0.948 16 D HN 0.260 nan 8.370 nan 0.000 0.507 17 K N -0.397 120.056 120.400 0.088 0.000 2.358 17 K HA 0.103 4.423 4.320 0.001 0.000 0.200 17 K C 1.245 177.952 176.600 0.179 0.000 1.030 17 K CA -0.513 55.831 56.287 0.095 0.000 1.097 17 K CB 0.461 32.986 32.500 0.041 0.000 0.862 17 K HN 0.134 nan 8.250 nan 0.000 0.534 18 W N 2.261 123.585 121.300 0.040 0.000 2.379 18 W HA -0.179 4.482 4.660 0.001 0.000 0.307 18 W C 1.258 177.861 176.519 0.139 0.000 1.200 18 W CA 1.644 59.054 57.345 0.109 0.000 1.297 18 W CB 0.324 29.833 29.460 0.083 0.000 1.140 18 W HN 0.107 nan 8.180 nan 0.000 0.507 19 E N 0.417 120.671 120.200 0.090 0.000 2.038 19 E HA -0.201 4.150 4.350 0.001 0.000 0.195 19 E C 2.381 178.929 176.600 -0.086 0.000 1.000 19 E CA 2.546 58.928 56.400 -0.030 0.000 0.803 19 E CB -0.557 29.173 29.700 0.050 0.000 0.750 19 E HN -0.031 nan 8.360 nan 0.000 0.448 20 S N -0.690 115.001 115.700 -0.014 0.000 2.383 20 S HA -0.188 4.283 4.470 0.001 0.000 0.229 20 S C 1.673 176.259 174.600 -0.023 0.000 1.030 20 S CA 1.177 59.370 58.200 -0.012 0.000 1.002 20 S CB -0.468 62.746 63.200 0.023 0.000 0.829 20 S HN 0.403 nan 8.310 nan 0.000 0.467 21 Y N 1.508 121.696 120.300 -0.188 0.000 2.274 21 Y HA -0.029 4.521 4.550 0.000 0.000 0.290 21 Y C 1.722 177.432 175.900 -0.317 0.000 1.145 21 Y CA 0.835 58.797 58.100 -0.230 0.000 1.203 21 Y CB -0.352 37.954 38.460 -0.256 0.000 0.984 21 Y HN 0.123 nan 8.280 nan 0.000 0.533 22 L N 0.397 121.332 121.223 -0.480 0.000 2.313 22 L HA -0.103 4.237 4.340 0.001 0.000 0.214 22 L C 2.193 178.855 176.870 -0.346 0.000 1.119 22 L CA 1.226 55.732 54.840 -0.557 0.000 0.809 22 L CB -0.844 40.889 42.059 -0.545 0.000 0.933 22 L HN 0.312 nan 8.230 nan 0.000 0.449 23 N N -0.722 117.834 118.700 -0.241 0.000 2.305 23 N HA -0.031 4.709 4.740 0.001 0.000 0.179 23 N C 1.877 177.302 175.510 -0.142 0.000 1.019 23 N CA 0.649 53.606 53.050 -0.155 0.000 0.869 23 N CB 0.217 38.644 38.487 -0.100 0.000 1.000 23 N HN 0.261 nan 8.380 nan 0.000 0.431 24 L N 1.107 122.246 121.223 -0.140 0.000 2.131 24 L HA -0.121 4.219 4.340 0.001 0.000 0.210 24 L C 2.295 179.073 176.870 -0.153 0.000 1.092 24 L CA 0.743 55.518 54.840 -0.109 0.000 0.759 24 L CB -0.208 41.819 42.059 -0.054 0.000 0.903 24 L HN 0.176 nan 8.230 nan 0.000 0.435 25 L N -1.239 119.825 121.223 -0.264 0.000 2.044 25 L HA -0.194 4.146 4.340 0.001 0.000 0.205 25 L C 2.550 179.313 176.870 -0.179 0.000 1.075 25 L CA 1.249 55.931 54.840 -0.264 0.000 0.747 25 L CB -0.295 41.511 42.059 -0.421 0.000 0.903 25 L HN 0.302 nan 8.230 nan 0.000 0.435 26 Q N -0.571 119.125 119.800 -0.173 0.000 2.084 26 Q HA -0.125 4.215 4.340 0.001 0.000 0.194 26 Q C 2.251 178.198 176.000 -0.089 0.000 0.969 26 Q CA 0.697 56.426 55.803 -0.122 0.000 0.829 26 Q CB 0.262 28.928 28.738 -0.120 0.000 0.904 26 Q HN 0.219 nan 8.270 nan 0.000 0.464 27 E N 0.763 120.912 120.200 -0.086 0.000 2.031 27 E HA -0.179 4.171 4.350 0.001 0.000 0.193 27 E C 0.781 177.350 176.600 -0.053 0.000 0.994 27 E CA 1.726 58.089 56.400 -0.062 0.000 0.800 27 E CB 0.035 29.700 29.700 -0.058 0.000 0.752 27 E HN 0.482 nan 8.360 nan 0.000 0.447 28 D N -0.179 120.187 120.400 -0.057 0.000 2.340 28 D HA 0.049 4.690 4.640 0.001 0.000 0.217 28 D C -0.415 175.857 176.300 -0.047 0.000 1.081 28 D CA 0.000 53.974 54.000 -0.045 0.000 0.842 28 D CB 0.187 40.964 40.800 -0.039 0.000 0.934 28 D HN 0.118 nan 8.370 nan 0.000 0.511 29 E N 0.091 120.255 120.200 -0.059 0.000 2.440 29 E HA -0.226 4.125 4.350 0.001 0.000 0.246 29 E C -0.290 176.278 176.600 -0.053 0.000 1.165 29 E CA 0.015 56.380 56.400 -0.058 0.000 0.726 29 E CB -1.277 28.398 29.700 -0.043 0.000 1.271 29 E HN 0.495 nan 8.360 nan 0.000 0.397 30 L N 0.948 122.134 121.223 -0.061 0.000 2.479 30 L HA 0.242 4.583 4.340 0.001 0.000 0.249 30 L C 0.975 177.819 176.870 -0.044 0.000 1.178 30 L CA -0.310 54.504 54.840 -0.043 0.000 0.811 30 L CB 0.399 42.439 42.059 -0.033 0.000 1.187 30 L HN 0.136 nan 8.230 nan 0.000 0.480 31 D N -0.825 119.566 120.400 -0.015 0.000 2.252 31 D HA 0.124 4.765 4.640 0.001 0.000 0.245 31 D C 0.145 176.468 176.300 0.039 0.000 1.009 31 D CA -0.518 53.483 54.000 0.001 0.000 0.870 31 D CB 1.780 42.584 40.800 0.008 0.000 1.251 31 D HN 0.384 nan 8.370 nan 0.000 0.460 32 E N 1.483 121.722 120.200 0.065 0.000 2.171 32 E HA -0.078 4.272 4.350 0.001 0.000 0.197 32 E C 2.014 178.705 176.600 0.153 0.000 0.997 32 E CA 1.670 58.171 56.400 0.168 0.000 0.810 32 E CB -0.412 29.403 29.700 0.192 0.000 0.738 32 E HN 0.751 nan 8.360 nan 0.000 0.467 33 G N 0.328 109.183 108.800 0.090 0.000 2.459 33 G HA2 -0.319 3.641 3.960 0.001 0.000 0.217 33 G HA3 -0.319 3.641 3.960 0.001 0.000 0.217 33 G C 1.799 176.737 174.900 0.064 0.000 1.183 33 G CA 1.736 46.878 45.100 0.069 0.000 0.776 33 G HN 0.471 nan 8.290 nan 0.000 0.552 34 T N -1.311 113.275 114.554 0.053 0.000 3.043 34 T HA 0.405 4.756 4.350 0.001 0.000 0.263 34 T C 2.514 177.247 174.700 0.056 0.000 1.094 34 T CA 1.366 63.492 62.100 0.043 0.000 1.127 34 T CB -0.101 68.783 68.868 0.026 0.000 0.905 34 T HN 0.343 nan 8.240 nan 0.000 0.490 35 A N 2.231 125.101 122.820 0.083 0.000 1.873 35 A HA 0.062 4.382 4.320 0.001 0.000 0.218 35 A C 2.405 180.076 177.584 0.144 0.000 1.193 35 A CA 1.655 53.771 52.037 0.132 0.000 0.629 35 A CB -1.076 18.051 19.000 0.211 0.000 0.826 35 A HN 0.535 nan 8.150 nan 0.000 0.447 36 L N -0.797 120.504 121.223 0.130 0.000 2.046 36 L HA -0.175 4.166 4.340 0.001 0.000 0.208 36 L C 2.925 179.813 176.870 0.030 0.000 1.077 36 L CA 1.468 56.334 54.840 0.042 0.000 0.747 36 L CB -0.563 41.505 42.059 0.015 0.000 0.896 36 L HN 0.362 nan 8.230 nan 0.000 0.432 37 S N -0.485 115.239 115.700 0.039 0.000 2.365 37 S HA -0.276 4.194 4.470 0.001 0.000 0.225 37 S C 2.097 176.711 174.600 0.024 0.000 1.039 37 S CA 1.728 59.946 58.200 0.029 0.000 1.033 37 S CB -0.274 62.944 63.200 0.030 0.000 0.887 37 S HN 0.321 nan 8.310 nan 0.000 0.447 38 R N 0.600 121.119 120.500 0.031 0.000 2.115 38 R HA 0.067 4.408 4.340 0.001 0.000 0.230 38 R C 1.749 178.062 176.300 0.023 0.000 1.111 38 R CA 0.970 57.085 56.100 0.025 0.000 0.976 38 R CB -0.248 30.068 30.300 0.026 0.000 0.870 38 R HN 0.354 nan 8.270 nan 0.000 0.445 39 L N 0.067 121.307 121.223 0.029 0.000 2.622 39 L HA 0.134 4.474 4.340 0.001 0.000 0.233 39 L C 0.882 177.754 176.870 0.004 0.000 1.156 39 L CA 0.612 55.463 54.840 0.019 0.000 0.866 39 L CB 0.091 42.163 42.059 0.020 0.000 0.980 39 L HN 0.588 nan 8.230 nan 0.000 0.448 40 G N 0.748 109.551 108.800 0.004 0.000 2.212 40 G HA2 -0.268 3.692 3.960 0.001 0.000 0.255 40 G HA3 -0.268 3.692 3.960 0.001 0.000 0.255 40 G C -0.100 174.794 174.900 -0.010 0.000 1.062 40 G CA -0.317 44.782 45.100 -0.002 0.000 0.815 40 G HN 0.255 nan 8.290 nan 0.000 0.497 41 L N 0.221 121.438 121.223 -0.010 0.000 2.335 41 L HA 0.410 4.750 4.340 0.001 0.000 0.268 41 L C 1.480 178.349 176.870 -0.002 0.000 1.037 41 L CA -0.464 54.365 54.840 -0.017 0.000 0.895 41 L CB 0.827 42.866 42.059 -0.034 0.000 1.266 41 L HN 0.433 nan 8.230 nan 0.000 0.439 42 K N 3.171 123.569 120.400 -0.004 0.000 2.102 42 K HA 0.095 4.415 4.320 0.001 0.000 0.208 42 K C 0.660 177.269 176.600 0.014 0.000 1.027 42 K CA -0.421 55.873 56.287 0.011 0.000 0.958 42 K CB -0.145 32.359 32.500 0.007 0.000 0.819 42 K HN 0.428 nan 8.250 nan 0.000 0.453 43 R N 1.931 122.413 120.500 -0.031 0.000 2.494 43 R HA -0.121 4.219 4.340 0.001 0.000 0.291 43 R C 0.469 176.709 176.300 -0.099 0.000 0.953 43 R CA 0.204 56.239 56.100 -0.108 0.000 1.098 43 R CB -0.349 29.847 30.300 -0.174 0.000 0.911 43 R HN 0.536 nan 8.270 nan 0.000 0.407 44 Y N 2.093 122.397 120.300 0.007 0.000 2.574 44 Y HA -0.081 4.470 4.550 0.000 0.000 0.294 44 Y C 1.972 177.880 175.900 0.014 0.000 1.142 44 Y CA 0.074 58.180 58.100 0.010 0.000 1.314 44 Y CB -0.952 37.517 38.460 0.014 0.000 0.991 44 Y HN 0.731 nan 8.280 nan 0.000 0.555 45 C N -0.973 118.218 119.300 -0.182 0.000 2.473 45 C HA -0.143 4.317 4.460 0.001 0.000 0.279 45 C C 2.567 177.551 174.990 -0.011 0.000 1.250 45 C CA 0.598 59.584 59.018 -0.052 0.000 1.713 45 C CB -1.484 26.174 27.740 -0.138 0.000 2.066 45 C HN 0.666 nan 8.230 nan 0.000 0.474 46 C N 0.728 119.995 119.300 -0.055 0.000 2.409 46 C HA -0.063 4.397 4.460 0.001 0.000 0.284 46 C C 3.098 178.072 174.990 -0.025 0.000 1.354 46 C CA 1.101 60.090 59.018 -0.047 0.000 1.787 46 C CB -1.756 25.948 27.740 -0.061 0.000 1.900 46 C HN 0.637 nan 8.230 nan 0.000 0.520 47 R N 1.157 121.664 120.500 0.012 0.000 2.062 47 R HA -0.117 4.223 4.340 0.001 0.000 0.229 47 R C 2.440 178.758 176.300 0.030 0.000 1.128 47 R CA 1.635 57.748 56.100 0.021 0.000 0.960 47 R CB -0.298 30.045 30.300 0.071 0.000 0.855 47 R HN 0.581 nan 8.270 nan 0.000 0.432 48 R N 0.398 120.945 120.500 0.078 0.000 2.170 48 R HA -0.144 4.197 4.340 0.001 0.000 0.242 48 R C 1.847 178.193 176.300 0.077 0.000 1.145 48 R CA 1.619 57.774 56.100 0.092 0.000 0.984 48 R CB -0.683 29.694 30.300 0.128 0.000 0.869 48 R HN 0.079 nan 8.270 nan 0.000 0.455 49 M N 0.271 119.893 119.600 0.036 0.000 2.108 49 M HA -0.018 4.462 4.480 0.001 0.000 0.261 49 M C 1.530 177.838 176.300 0.013 0.000 1.066 49 M CA 1.571 56.871 55.300 -0.000 0.000 1.107 49 M CB -0.034 32.514 32.600 -0.087 0.000 1.356 49 M HN 0.255 nan 8.290 nan 0.000 0.406 50 I N -1.423 119.143 120.570 -0.006 0.000 2.867 50 I HA -0.061 4.109 4.170 0.001 0.000 0.265 50 I C 2.075 178.257 176.117 0.108 0.000 1.162 50 I CA 0.617 61.929 61.300 0.020 0.000 1.471 50 I CB -1.352 36.492 38.000 -0.259 0.000 1.123 50 I HN 0.272 nan 8.210 nan 0.000 0.440 51 L N 0.935 122.191 121.223 0.054 0.000 2.109 51 L HA -0.084 4.256 4.340 0.001 0.000 0.207 51 L C 2.289 179.271 176.870 0.187 0.000 1.086 51 L CA 1.949 56.871 54.840 0.137 0.000 0.760 51 L CB -0.827 41.290 42.059 0.097 0.000 0.910 51 L HN 0.125 nan 8.230 nan 0.000 0.437 52 T N -1.740 112.911 114.554 0.161 0.000 2.942 52 T HA -0.121 4.229 4.350 0.001 0.000 0.265 52 T C 0.858 175.659 174.700 0.168 0.000 1.062 52 T CA 0.218 62.407 62.100 0.147 0.000 1.139 52 T CB -0.541 68.406 68.868 0.132 0.000 0.883 52 T HN 0.424 nan 8.240 nan 0.000 0.468 53 H N 1.673 120.803 119.070 0.099 0.000 3.094 53 H HA 0.142 4.698 4.556 0.000 0.000 0.320 53 H C -0.971 174.360 175.328 0.005 0.000 1.000 53 H CA 0.116 56.163 56.048 -0.003 0.000 1.413 53 H CB 0.272 29.938 29.762 -0.159 0.000 1.405 53 H HN -0.004 nan 8.280 nan 0.000 0.586 54 V N 5.946 125.514 119.914 -0.576 0.000 2.347 54 V HA -0.024 4.096 4.120 0.001 0.000 0.280 54 V C 0.075 175.604 176.094 -0.941 0.000 1.021 54 V CA -0.627 61.336 62.300 -0.562 0.000 0.847 54 V CB 1.379 33.069 31.823 -0.220 0.000 0.990 54 V HN 0.770 nan 8.190 nan 0.000 0.444 55 D N 4.066 124.022 120.400 -0.740 0.000 2.558 55 D HA 0.284 4.924 4.640 0.001 0.000 0.221 55 D C 1.074 177.206 176.300 -0.279 0.000 1.143 55 D CA 0.134 53.846 54.000 -0.481 0.000 1.010 55 D CB 0.443 41.120 40.800 -0.207 0.000 1.068 55 D HN 0.483 nan 8.370 nan 0.000 0.511 56 L N 2.032 123.058 121.223 -0.329 0.000 2.376 56 L HA -0.032 4.308 4.340 0.001 0.000 0.219 56 L C 2.109 178.525 176.870 -0.757 0.000 1.133 56 L CA 0.087 54.606 54.840 -0.535 0.000 0.816 56 L CB -0.190 41.506 42.059 -0.604 0.000 0.933 56 L HN 0.406 nan 8.230 nan 0.000 0.449 57 I N 0.383 120.763 120.570 -0.317 0.000 2.315 57 I HA -0.310 3.860 4.170 0.001 0.000 0.251 57 I C 2.460 178.551 176.117 -0.043 0.000 1.125 57 I CA 1.560 62.842 61.300 -0.030 0.000 1.392 57 I CB -0.129 37.927 38.000 0.093 0.000 1.065 57 I HN 0.246 nan 8.210 nan 0.000 0.424 58 E N 0.559 120.704 120.200 -0.091 0.000 2.085 58 E HA -0.271 4.079 4.350 0.001 0.000 0.194 58 E C 2.219 178.779 176.600 -0.067 0.000 0.994 58 E CA 1.433 57.808 56.400 -0.041 0.000 0.801 58 E CB -0.347 29.334 29.700 -0.031 0.000 0.743 58 E HN 0.553 nan 8.360 nan 0.000 0.453 59 K N -0.357 119.934 120.400 -0.182 0.000 2.296 59 K HA -0.016 4.304 4.320 0.001 0.000 0.200 59 K C 1.883 178.518 176.600 0.058 0.000 1.048 59 K CA 0.451 56.655 56.287 -0.139 0.000 0.966 59 K CB -0.046 32.331 32.500 -0.205 0.000 0.754 59 K HN 0.000 nan 8.250 nan 0.000 0.466 60 F N 0.719 120.751 119.950 0.137 0.000 2.206 60 F HA -0.024 4.504 4.527 0.001 0.000 0.298 60 F C 1.715 177.648 175.800 0.222 0.000 1.090 60 F CA 0.675 58.817 58.000 0.236 0.000 1.323 60 F CB -0.577 38.501 39.000 0.131 0.000 1.028 60 F HN -0.082 nan 8.300 nan 0.000 0.492 61 L N -0.620 120.773 121.223 0.284 0.000 2.456 61 L HA -0.114 4.227 4.340 0.001 0.000 0.224 61 L C 2.318 179.251 176.870 0.105 0.000 1.148 61 L CA 0.615 55.560 54.840 0.174 0.000 0.825 61 L CB -0.330 41.795 42.059 0.111 0.000 0.937 61 L HN -0.018 nan 8.230 nan 0.000 0.450 62 R N -1.009 119.512 120.500 0.036 0.000 2.236 62 R HA -0.035 4.305 4.340 0.001 0.000 0.208 62 R C -0.131 176.057 176.300 -0.186 0.000 1.036 62 R CA 0.216 56.252 56.100 -0.106 0.000 1.001 62 R CB 0.020 30.205 30.300 -0.191 0.000 0.896 62 R HN 0.128 nan 8.270 nan 0.000 0.464 63 Y N 0.675 121.018 120.300 0.071 0.000 2.436 63 Y HA -0.021 4.529 4.550 0.000 0.000 0.336 63 Y C 1.381 177.306 175.900 0.042 0.000 1.049 63 Y CA -0.133 58.001 58.100 0.055 0.000 1.294 63 Y CB 0.622 39.119 38.460 0.061 0.000 1.179 63 Y HN 0.081 nan 8.280 nan 0.000 0.520 64 N N 3.427 122.213 118.700 0.144 0.000 2.104 64 N HA -0.110 4.630 4.740 0.001 0.000 0.190 64 N C -1.163 174.399 175.510 0.087 0.000 1.024 64 N CA 0.634 53.737 53.050 0.088 0.000 0.853 64 N CB -0.958 37.565 38.487 0.060 0.000 1.008 64 N HN 0.558 nan 8.380 nan 0.000 0.424 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.136 63.100 0.061 0.000 0.000 65 P CB 0.000 31.729 31.700 0.048 0.000 0.000