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 3e1d_1_W DATA FIRST_RESID 1 DATA SEQUENCE PKIKTVRGAA KRFKKTGKGG FKHKHANLRH ILTKKATKRK RHLRPKAMVS DATA SEQUENCE KGDLGLVIAC LPYA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.304 177.300 0.007 0.000 1.155 1 P CA 0.000 63.107 63.100 0.012 0.000 0.800 1 P CB 0.000 31.709 31.700 0.015 0.000 0.726 2 K N 1.267 121.657 120.400 -0.017 0.000 3.490 2 K HA -0.160 4.160 4.320 -0.000 0.000 0.273 2 K C 1.105 177.667 176.600 -0.064 0.000 0.916 2 K CA 0.780 57.034 56.287 -0.054 0.000 0.718 2 K CB -1.649 30.798 32.500 -0.088 0.000 1.477 2 K HN 0.500 nan 8.250 nan 0.000 0.452 3 I N 0.898 121.451 120.570 -0.028 0.000 2.201 3 I HA -0.217 3.953 4.170 -0.000 0.000 0.233 3 I C 2.044 178.141 176.117 -0.034 0.000 1.067 3 I CA 1.301 62.595 61.300 -0.010 0.000 1.354 3 I CB -0.312 37.695 38.000 0.012 0.000 1.108 3 I HN 0.442 nan 8.210 nan 0.000 0.411 4 K N 0.907 121.289 120.400 -0.030 0.000 3.526 4 K HA -0.323 3.997 4.320 -0.000 0.000 0.295 4 K C 0.184 176.771 176.600 -0.022 0.000 1.171 4 K CA 2.212 58.479 56.287 -0.033 0.000 1.040 4 K CB -2.214 30.256 32.500 -0.051 0.000 1.370 4 K HN 0.537 nan 8.250 nan 0.000 0.417 5 T N -1.088 113.459 114.554 -0.012 0.000 3.880 5 T HA 0.154 4.504 4.350 -0.000 0.000 0.443 5 T C -0.162 174.553 174.700 0.026 0.000 1.266 5 T CA 0.113 62.217 62.100 0.006 0.000 1.080 5 T CB 0.909 69.781 68.868 0.007 0.000 1.355 5 T HN 0.281 nan 8.240 nan 0.000 0.440 6 V N 4.520 124.458 119.914 0.040 0.000 3.383 6 V HA 0.158 4.278 4.120 -0.000 0.000 0.272 6 V C 1.779 177.908 176.094 0.059 0.000 1.181 6 V CA 2.504 64.841 62.300 0.062 0.000 1.171 6 V CB -0.293 31.561 31.823 0.053 0.000 0.800 6 V HN 0.721 nan 8.190 nan 0.000 0.515 7 R N -0.342 120.186 120.500 0.047 0.000 2.207 7 R HA 0.319 4.659 4.340 -0.000 0.000 0.180 7 R C 2.117 178.445 176.300 0.046 0.000 1.445 7 R CA 1.377 57.504 56.100 0.046 0.000 1.217 7 R CB -0.862 29.460 30.300 0.037 0.000 1.135 7 R HN 0.170 nan 8.270 nan 0.000 0.481 8 G N 0.042 108.864 108.800 0.037 0.000 2.534 8 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.217 8 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.217 8 G C 1.215 176.138 174.900 0.039 0.000 1.128 8 G CA 0.607 45.730 45.100 0.040 0.000 0.784 8 G HN 0.480 nan 8.290 nan 0.000 0.542 9 A N 0.648 123.481 122.820 0.021 0.000 2.119 9 A HA 0.519 4.839 4.320 -0.000 0.000 0.216 9 A C 2.195 179.780 177.584 0.001 0.000 1.152 9 A CA 1.137 53.170 52.037 -0.007 0.000 0.708 9 A CB -0.193 18.771 19.000 -0.060 0.000 0.805 9 A HN 0.620 nan 8.150 nan 0.000 0.460 10 A N -0.778 122.051 122.820 0.016 0.000 2.305 10 A HA 0.279 4.599 4.320 -0.000 0.000 0.236 10 A C 1.270 178.807 177.584 -0.078 0.000 1.392 10 A CA 0.624 52.635 52.037 -0.044 0.000 1.205 10 A CB -0.416 18.586 19.000 0.003 0.000 0.881 10 A HN 0.217 nan 8.150 nan 0.000 0.558 11 K N -0.505 119.881 120.400 -0.022 0.000 2.373 11 K HA 0.118 4.438 4.320 -0.000 0.000 0.200 11 K C 1.368 178.114 176.600 0.243 0.000 1.054 11 K CA 0.623 56.995 56.287 0.143 0.000 1.065 11 K CB 0.555 33.152 32.500 0.161 0.000 0.886 11 K HN 0.589 nan 8.250 nan 0.000 0.546 12 R N -2.014 118.563 120.500 0.128 0.000 2.582 12 R HA 0.288 4.628 4.340 -0.000 0.000 0.285 12 R C -0.506 175.923 176.300 0.215 0.000 0.940 12 R CA -0.408 55.806 56.100 0.191 0.000 1.072 12 R CB -0.884 29.497 30.300 0.136 0.000 1.527 12 R HN -0.134 nan 8.270 nan 0.000 0.538 13 F N 3.522 123.515 119.950 0.071 0.000 2.194 13 F HA -0.264 4.263 4.527 -0.000 0.000 0.197 13 F C -0.111 175.711 175.800 0.035 0.000 1.020 13 F CA 1.709 59.741 58.000 0.053 0.000 0.842 13 F CB -0.729 38.299 39.000 0.046 0.000 0.970 13 F HN 0.442 nan 8.300 nan 0.000 0.788 14 K N 1.451 121.930 120.400 0.131 0.000 5.407 14 K HA -0.180 4.140 4.320 -0.000 0.000 0.880 14 K C 0.764 177.388 176.600 0.040 0.000 1.791 14 K CA 0.599 56.935 56.287 0.082 0.000 1.529 14 K CB -0.040 32.513 32.500 0.088 0.000 2.555 14 K HN 0.739 nan 8.250 nan 0.000 0.247 15 K N 1.620 122.030 120.400 0.017 0.000 2.738 15 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 15 K C -0.158 176.394 176.600 -0.081 0.000 0.981 15 K CA 1.075 57.349 56.287 -0.022 0.000 0.981 15 K CB -0.461 32.044 32.500 0.008 0.000 0.807 15 K HN 0.398 nan 8.250 nan 0.000 0.482 16 T N 1.800 116.310 114.554 -0.073 0.000 2.772 16 T HA 0.067 4.417 4.350 -0.000 0.000 0.268 16 T C 0.982 175.592 174.700 -0.149 0.000 1.025 16 T CA 1.269 63.317 62.100 -0.088 0.000 1.139 16 T CB -0.015 68.813 68.868 -0.065 0.000 1.053 16 T HN 0.845 nan 8.240 nan 0.000 0.483 17 G N 3.702 112.436 108.800 -0.110 0.000 2.539 17 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.256 17 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.256 17 G C 0.489 175.308 174.900 -0.135 0.000 1.233 17 G CA 0.550 45.579 45.100 -0.118 0.000 0.936 17 G HN 0.698 nan 8.290 nan 0.000 0.571 18 K N -0.058 120.259 120.400 -0.139 0.000 2.391 18 K HA 0.407 4.727 4.320 -0.000 0.000 0.197 18 K C 1.939 178.431 176.600 -0.180 0.000 1.087 18 K CA 0.843 57.063 56.287 -0.111 0.000 1.012 18 K CB 0.860 33.336 32.500 -0.040 0.000 0.925 18 K HN 0.788 nan 8.250 nan 0.000 0.547 19 G N -0.194 108.441 108.800 -0.275 0.000 3.443 19 G HA2 0.042 4.002 3.960 -0.000 0.000 0.252 19 G HA3 0.042 4.002 3.960 -0.000 0.000 0.252 19 G C 0.889 175.523 174.900 -0.444 0.000 1.015 19 G CA -0.075 44.854 45.100 -0.286 0.000 0.891 19 G HN 0.218 nan 8.290 nan 0.000 0.510 20 G N 0.937 109.445 108.800 -0.487 0.000 3.122 20 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.201 20 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.201 20 G C 0.386 175.118 174.900 -0.279 0.000 1.214 20 G CA -0.247 44.658 45.100 -0.324 0.000 1.027 20 G HN 0.413 nan 8.290 nan 0.000 0.499 21 F N 0.303 120.247 119.950 -0.011 0.000 2.859 21 F HA 0.182 4.709 4.527 -0.000 0.000 0.315 21 F C 1.371 177.168 175.800 -0.005 0.000 1.207 21 F CA -0.293 57.691 58.000 -0.026 0.000 1.370 21 F CB 0.203 39.155 39.000 -0.080 0.000 1.314 21 F HN 0.004 nan 8.300 nan 0.000 0.555 22 K N 1.741 122.248 120.400 0.178 0.000 2.620 22 K HA -0.096 4.223 4.320 -0.000 0.000 0.234 22 K C 0.872 177.646 176.600 0.290 0.000 1.194 22 K CA -0.151 56.260 56.287 0.206 0.000 1.186 22 K CB -0.744 31.850 32.500 0.157 0.000 1.270 22 K HN 0.425 nan 8.250 nan 0.000 0.235 23 H N 0.374 119.533 119.070 0.148 0.000 1.891 23 H HA 0.058 4.614 4.556 -0.000 0.000 0.317 23 H C 0.059 175.466 175.328 0.133 0.000 1.932 23 H CA -0.179 55.947 56.048 0.129 0.000 1.369 23 H CB 0.094 29.916 29.762 0.100 0.000 1.690 23 H HN 0.030 nan 8.280 nan 0.000 0.527 24 K N 0.006 120.275 120.400 -0.218 0.000 2.550 24 K HA -0.154 4.166 4.320 -0.000 0.000 0.280 24 K C 0.741 177.425 176.600 0.140 0.000 0.987 24 K CA 0.836 57.047 56.287 -0.126 0.000 1.048 24 K CB -0.004 32.315 32.500 -0.302 0.000 0.879 24 K HN 0.904 nan 8.250 nan 0.000 0.491 25 H N 2.449 121.568 119.070 0.081 0.000 2.274 25 H HA 0.220 4.776 4.556 -0.000 0.000 0.271 25 H C -0.005 175.332 175.328 0.015 0.000 0.945 25 H CA 0.306 56.440 56.048 0.143 0.000 1.200 25 H CB 0.396 30.366 29.762 0.348 0.000 1.456 25 H HN 0.717 nan 8.280 nan 0.000 0.536 26 A N 2.523 125.160 122.820 -0.305 0.000 2.591 26 A HA -0.121 4.199 4.320 -0.000 0.000 0.244 26 A C 0.471 177.905 177.584 -0.251 0.000 1.031 26 A CA 0.426 52.130 52.037 -0.555 0.000 0.767 26 A CB -0.637 17.921 19.000 -0.738 0.000 0.942 26 A HN 0.851 nan 8.150 nan 0.000 0.514 27 N N 2.024 120.602 118.700 -0.204 0.000 2.291 27 N HA -0.061 4.679 4.740 -0.000 0.000 0.232 27 N C 1.069 176.522 175.510 -0.095 0.000 1.282 27 N CA 0.900 53.885 53.050 -0.109 0.000 0.819 27 N CB -0.385 38.050 38.487 -0.086 0.000 0.934 27 N HN 0.926 nan 8.380 nan 0.000 0.406 28 L N -4.324 116.861 121.223 -0.063 0.000 2.556 28 L HA -0.048 4.292 4.340 -0.000 0.000 0.230 28 L C 0.362 177.207 176.870 -0.042 0.000 1.163 28 L CA 0.393 55.209 54.840 -0.040 0.000 0.819 28 L CB -1.037 41.007 42.059 -0.026 0.000 0.939 28 L HN 0.455 nan 8.230 nan 0.000 0.452 29 R N -0.726 119.728 120.500 -0.077 0.000 2.644 29 R HA -0.134 4.206 4.340 -0.000 0.000 0.265 29 R C 0.934 177.207 176.300 -0.045 0.000 0.985 29 R CA 0.455 56.496 56.100 -0.098 0.000 1.097 29 R CB -0.545 29.638 30.300 -0.194 0.000 0.931 29 R HN 0.220 nan 8.270 nan 0.000 0.419 30 H N 0.599 119.644 119.070 -0.041 0.000 2.568 30 H HA 0.070 4.626 4.556 -0.000 0.000 0.281 30 H C -0.140 175.171 175.328 -0.028 0.000 1.028 30 H CA 0.618 56.646 56.048 -0.034 0.000 1.199 30 H CB 0.086 29.832 29.762 -0.025 0.000 1.352 30 H HN 0.415 nan 8.280 nan 0.000 0.605 31 I N -0.579 120.041 120.570 0.083 0.000 2.910 31 I HA 0.062 4.232 4.170 -0.000 0.000 0.310 31 I C 0.166 176.293 176.117 0.017 0.000 1.043 31 I CA -1.055 60.276 61.300 0.053 0.000 1.053 31 I CB 1.526 39.548 38.000 0.036 0.000 1.242 31 I HN -0.124 nan 8.210 nan 0.000 0.452 32 L N 3.399 124.631 121.223 0.014 0.000 4.099 32 L HA -0.241 4.099 4.340 -0.000 0.000 0.491 32 L C 0.483 177.347 176.870 -0.010 0.000 1.089 32 L CA 0.887 55.728 54.840 0.002 0.000 0.650 32 L CB -1.098 40.962 42.059 0.002 0.000 1.296 32 L HN 0.846 nan 8.230 nan 0.000 0.750 33 T N 0.701 115.246 114.554 -0.016 0.000 3.366 33 T HA 0.065 4.415 4.350 -0.000 0.000 0.249 33 T C 1.406 176.089 174.700 -0.028 0.000 1.028 33 T CA 0.487 62.567 62.100 -0.034 0.000 0.938 33 T CB -0.240 68.595 68.868 -0.054 0.000 1.046 33 T HN 0.595 nan 8.240 nan 0.000 0.587 34 K N 0.809 121.199 120.400 -0.017 0.000 2.352 34 K HA 0.153 4.473 4.320 -0.000 0.000 0.194 34 K C 0.795 177.388 176.600 -0.012 0.000 1.038 34 K CA 0.170 56.449 56.287 -0.013 0.000 1.023 34 K CB 0.440 32.935 32.500 -0.007 0.000 0.840 34 K HN 0.288 nan 8.250 nan 0.000 0.519 35 K N 1.531 121.923 120.400 -0.013 0.000 2.286 35 K HA 0.258 4.578 4.320 -0.000 0.000 0.256 35 K C 0.235 176.830 176.600 -0.008 0.000 0.999 35 K CA 0.335 56.617 56.287 -0.009 0.000 0.908 35 K CB 0.422 32.917 32.500 -0.009 0.000 0.981 35 K HN 0.192 nan 8.250 nan 0.000 0.500 36 A N 0.038 122.856 122.820 -0.004 0.000 2.770 36 A HA -0.181 4.139 4.320 -0.000 0.000 0.674 36 A C 0.772 178.356 177.584 -0.001 0.000 0.315 36 A CA 0.715 52.751 52.037 -0.001 0.000 0.133 36 A CB -1.685 17.316 19.000 0.000 0.000 3.903 36 A HN 0.934 nan 8.150 nan 0.000 0.543 37 T N -1.654 112.900 114.554 0.001 0.000 3.499 37 T HA 0.239 4.589 4.350 -0.000 0.000 0.227 37 T C 1.461 176.163 174.700 0.003 0.000 0.946 37 T CA 0.840 62.941 62.100 0.001 0.000 1.368 37 T CB -0.251 68.618 68.868 0.002 0.000 1.227 37 T HN 0.769 nan 8.240 nan 0.000 0.398 38 K N 2.204 122.607 120.400 0.005 0.000 2.360 38 K HA -0.042 4.277 4.320 -0.000 0.000 0.201 38 K C 1.948 178.553 176.600 0.009 0.000 1.046 38 K CA 1.048 57.339 56.287 0.006 0.000 0.940 38 K CB -0.229 32.274 32.500 0.006 0.000 0.748 38 K HN 0.734 nan 8.250 nan 0.000 0.465 39 R N -0.294 120.212 120.500 0.011 0.000 2.629 39 R HA 0.207 4.547 4.340 -0.000 0.000 0.408 39 R C 1.211 177.520 176.300 0.015 0.000 1.057 39 R CA -0.118 55.992 56.100 0.016 0.000 1.119 39 R CB 0.175 30.488 30.300 0.022 0.000 1.403 39 R HN -0.116 nan 8.270 nan 0.000 0.576 40 K N 1.342 121.748 120.400 0.009 0.000 2.365 40 K HA 0.113 4.433 4.320 -0.000 0.000 0.197 40 K C 0.148 176.758 176.600 0.017 0.000 1.042 40 K CA -0.074 56.217 56.287 0.006 0.000 0.987 40 K CB 0.353 32.852 32.500 -0.001 0.000 0.779 40 K HN 0.051 nan 8.250 nan 0.000 0.484 41 R N 2.300 122.810 120.500 0.017 0.000 3.419 41 R HA -0.129 4.211 4.340 -0.000 0.000 0.236 41 R C 1.047 177.359 176.300 0.019 0.000 1.375 41 R CA 0.334 56.443 56.100 0.016 0.000 0.977 41 R CB -0.956 29.347 30.300 0.005 0.000 1.121 41 R HN 0.461 nan 8.270 nan 0.000 0.516 42 H N 3.438 122.476 119.070 -0.054 0.000 2.326 42 H HA -0.143 4.413 4.556 -0.000 0.000 0.301 42 H C 1.034 176.360 175.328 -0.003 0.000 1.081 42 H CA 1.498 57.493 56.048 -0.089 0.000 1.334 42 H CB 0.411 30.063 29.762 -0.183 0.000 1.385 42 H HN 0.265 nan 8.280 nan 0.000 0.504 43 L N -1.090 119.997 121.223 -0.226 0.000 3.640 43 L HA -0.353 3.987 4.340 -0.000 0.000 0.053 43 L C 0.537 177.201 176.870 -0.342 0.000 4.284 43 L CA 2.523 57.245 54.840 -0.197 0.000 0.728 43 L CB -1.905 40.079 42.059 -0.125 0.000 3.467 43 L HN 0.455 nan 8.230 nan 0.000 0.808 44 R N -0.272 119.938 120.500 -0.485 0.000 2.764 44 R HA 0.567 4.907 4.340 -0.000 0.000 0.270 44 R C -2.611 173.657 176.300 -0.053 0.000 1.014 44 R CA -1.777 54.202 56.100 -0.203 0.000 0.904 44 R CB 1.348 31.613 30.300 -0.059 0.000 1.236 44 R HN 0.092 nan 8.270 nan 0.000 0.466 45 P HA -0.015 nan 4.420 nan 0.000 0.268 45 P C -0.668 176.601 177.300 -0.052 0.000 1.204 45 P CA -0.107 63.069 63.100 0.127 0.000 0.768 45 P CB 0.493 32.303 31.700 0.184 0.000 0.842 46 K N 2.267 122.530 120.400 -0.228 0.000 2.202 46 K HA 0.526 4.846 4.320 -0.000 0.000 0.238 46 K C 0.072 176.619 176.600 -0.088 0.000 1.070 46 K CA -0.792 55.388 56.287 -0.179 0.000 0.859 46 K CB 0.069 32.426 32.500 -0.238 0.000 1.140 46 K HN 0.317 nan 8.250 nan 0.000 0.515 47 A N 0.691 123.471 122.820 -0.067 0.000 2.322 47 A HA 0.437 4.757 4.320 -0.000 0.000 0.269 47 A C -0.400 177.179 177.584 -0.009 0.000 1.094 47 A CA -0.737 51.277 52.037 -0.038 0.000 0.807 47 A CB 0.214 19.187 19.000 -0.045 0.000 1.047 47 A HN 0.571 nan 8.150 nan 0.000 0.487 48 M N 1.900 121.528 119.600 0.047 0.000 2.508 48 M HA 0.331 4.811 4.480 -0.000 0.000 0.327 48 M C 0.911 177.260 176.300 0.081 0.000 1.160 48 M CA -0.844 54.495 55.300 0.066 0.000 0.980 48 M CB 1.101 33.759 32.600 0.097 0.000 1.693 48 M HN 0.722 nan 8.290 nan 0.000 0.452 49 V N -1.552 118.389 119.914 0.046 0.000 3.379 49 V HA 0.296 4.416 4.120 -0.000 0.000 0.249 49 V C 1.140 177.247 176.094 0.021 0.000 1.184 49 V CA 0.999 63.323 62.300 0.040 0.000 1.106 49 V CB 0.793 32.630 31.823 0.024 0.000 0.826 49 V HN 0.876 nan 8.190 nan 0.000 0.465 50 S N -1.316 114.385 115.700 0.003 0.000 3.113 50 S HA 0.247 4.716 4.470 -0.000 0.000 0.265 50 S C 1.274 175.841 174.600 -0.055 0.000 1.079 50 S CA -0.214 57.970 58.200 -0.025 0.000 0.892 50 S CB 0.227 63.419 63.200 -0.014 0.000 0.880 50 S HN 0.311 nan 8.310 nan 0.000 0.444 51 K N 2.373 122.750 120.400 -0.037 0.000 2.790 51 K HA 0.224 4.544 4.320 -0.000 0.000 0.229 51 K C 0.942 177.417 176.600 -0.209 0.000 1.040 51 K CA 0.204 56.451 56.287 -0.067 0.000 1.211 51 K CB -0.331 32.189 32.500 0.035 0.000 1.002 51 K HN 0.426 nan 8.250 nan 0.000 0.479 52 G N 1.665 110.360 108.800 -0.175 0.000 3.210 52 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.220 52 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.220 52 G C 0.876 175.498 174.900 -0.462 0.000 1.200 52 G CA -0.131 44.811 45.100 -0.264 0.000 0.834 52 G HN 0.323 nan 8.290 nan 0.000 0.524 53 D N 0.563 120.768 120.400 -0.325 0.000 2.178 53 D HA -0.124 4.516 4.640 -0.000 0.000 0.202 53 D C 2.119 178.274 176.300 -0.241 0.000 0.974 53 D CA 0.079 53.912 54.000 -0.278 0.000 0.841 53 D CB -0.385 40.316 40.800 -0.166 0.000 0.953 53 D HN 0.250 nan 8.370 nan 0.000 0.478 54 L N 0.998 122.107 121.223 -0.189 0.000 2.187 54 L HA 0.075 4.415 4.340 -0.000 0.000 0.213 54 L C 2.228 179.027 176.870 -0.119 0.000 1.100 54 L CA 1.752 56.531 54.840 -0.103 0.000 0.765 54 L CB -0.635 41.422 42.059 -0.003 0.000 0.904 54 L HN 0.204 nan 8.230 nan 0.000 0.437 55 G N -1.898 106.779 108.800 -0.205 0.000 2.712 55 G HA2 0.000 3.960 3.960 -0.000 0.000 0.212 55 G HA3 0.000 3.960 3.960 -0.000 0.000 0.212 55 G C 1.358 176.121 174.900 -0.229 0.000 1.142 55 G CA 0.516 45.539 45.100 -0.128 0.000 0.789 55 G HN 0.408 nan 8.290 nan 0.000 0.535 56 L N -0.891 120.115 121.223 -0.360 0.000 2.515 56 L HA 0.226 4.566 4.340 -0.000 0.000 0.202 56 L C 2.514 179.287 176.870 -0.162 0.000 1.056 56 L CA 0.089 54.771 54.840 -0.262 0.000 0.847 56 L CB -0.279 41.558 42.059 -0.370 0.000 1.131 56 L HN 0.027 nan 8.230 nan 0.000 0.484 57 V N 1.725 121.546 119.914 -0.156 0.000 2.720 57 V HA -0.147 3.973 4.120 -0.000 0.000 0.256 57 V C 1.580 177.624 176.094 -0.084 0.000 1.082 57 V CA 2.004 64.240 62.300 -0.108 0.000 1.101 57 V CB -0.042 31.724 31.823 -0.096 0.000 0.693 57 V HN 0.497 nan 8.190 nan 0.000 0.479 58 I N -1.738 118.779 120.570 -0.088 0.000 4.102 58 I HA 0.576 4.746 4.170 -0.000 0.000 0.325 58 I C 0.671 176.728 176.117 -0.100 0.000 1.471 58 I CA -0.233 61.016 61.300 -0.084 0.000 1.133 58 I CB 0.003 37.954 38.000 -0.081 0.000 1.184 58 I HN 0.059 nan 8.210 nan 0.000 0.451 59 A N 1.301 124.066 122.820 -0.091 0.000 2.511 59 A HA 0.447 4.767 4.320 -0.000 0.000 0.242 59 A C -0.210 177.316 177.584 -0.097 0.000 1.069 59 A CA 0.091 52.075 52.037 -0.088 0.000 0.763 59 A CB 0.193 19.165 19.000 -0.047 0.000 1.001 59 A HN 0.664 nan 8.150 nan 0.000 0.498 60 C N 4.114 123.329 119.300 -0.141 0.000 2.931 60 C HA 0.537 4.997 4.460 -0.000 0.000 0.370 60 C C -0.314 174.601 174.990 -0.124 0.000 1.071 60 C CA -0.455 58.481 59.018 -0.136 0.000 1.266 60 C CB -0.836 26.797 27.740 -0.177 0.000 1.691 60 C HN 1.314 nan 8.230 nan 0.000 0.511 61 L N 4.978 126.207 121.223 0.011 0.000 3.631 61 L HA -0.207 4.133 4.340 -0.000 0.000 0.329 61 L C -1.427 175.511 176.870 0.114 0.000 1.170 61 L CA 1.564 56.471 54.840 0.112 0.000 1.293 61 L CB -1.034 41.182 42.059 0.261 0.000 1.329 61 L HN 0.625 nan 8.230 nan 0.000 0.551 62 P HA -0.042 nan 4.420 nan 0.000 0.215 62 P C -0.683 176.698 177.300 0.136 0.000 1.157 62 P CA 0.713 63.868 63.100 0.092 0.000 0.859 62 P CB 0.015 31.751 31.700 0.060 0.000 0.786 63 Y N -1.308 118.946 120.300 -0.076 0.000 2.583 63 Y HA -0.078 4.472 4.550 -0.000 0.000 0.046 63 Y C 1.175 176.953 175.900 -0.202 0.000 1.767 63 Y CA -0.363 57.673 58.100 -0.106 0.000 1.361 63 Y CB -2.050 36.358 38.460 -0.087 0.000 2.008 63 Y HN 0.348 nan 8.280 nan 0.000 0.267 64 A N 0.000 122.747 122.820 -0.122 0.000 2.254 64 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 64 A CA 0.000 51.927 52.037 -0.183 0.000 0.836 64 A CB 0.000 18.918 19.000 -0.137 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486