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 3e1b_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 0.000 177.326 177.300 0.044 0.000 1.155 1 P CA 0.000 63.121 63.100 0.034 0.000 0.800 1 P CB 0.000 31.714 31.700 0.024 0.000 0.726 2 K N 1.594 122.022 120.400 0.047 0.000 2.216 2 K HA -0.034 4.286 4.320 -0.000 0.000 0.252 2 K C 0.940 177.565 176.600 0.041 0.000 1.335 2 K CA 0.552 56.864 56.287 0.040 0.000 1.323 2 K CB -0.160 32.367 32.500 0.046 0.000 0.776 2 K HN 0.408 nan 8.250 nan 0.000 0.491 3 I N 2.650 123.232 120.570 0.021 0.000 2.333 3 I HA -0.314 3.856 4.170 -0.000 0.000 0.246 3 I C 1.799 177.896 176.117 -0.033 0.000 1.106 3 I CA 0.700 62.004 61.300 0.006 0.000 1.411 3 I CB -0.250 37.755 38.000 0.008 0.000 1.082 3 I HN 0.698 nan 8.210 nan 0.000 0.420 4 K N 0.139 120.522 120.400 -0.028 0.000 10.859 4 K HA -0.375 3.945 4.320 -0.000 0.000 0.526 4 K C 0.657 177.231 176.600 -0.044 0.000 0.383 4 K CA 2.504 58.768 56.287 -0.038 0.000 1.942 4 K CB -2.183 30.288 32.500 -0.049 0.000 0.770 4 K HN 0.417 nan 8.250 nan 0.000 1.211 5 T N -0.098 114.416 114.554 -0.067 0.000 3.483 5 T HA 0.428 4.778 4.350 -0.000 0.000 0.329 5 T C 0.392 175.039 174.700 -0.087 0.000 1.014 5 T CA 0.087 62.150 62.100 -0.062 0.000 1.056 5 T CB 1.740 70.576 68.868 -0.054 0.000 1.090 5 T HN 0.318 nan 8.240 nan 0.000 0.460 6 V N 4.663 124.541 119.914 -0.060 0.000 2.568 6 V HA -0.047 4.073 4.120 -0.000 0.000 0.253 6 V C 2.424 178.482 176.094 -0.060 0.000 1.072 6 V CA 2.619 64.887 62.300 -0.053 0.000 1.084 6 V CB -0.365 31.453 31.823 -0.008 0.000 0.676 6 V HN 0.790 nan 8.190 nan 0.000 0.469 7 R N 0.735 121.204 120.500 -0.053 0.000 2.046 7 R HA 0.128 4.468 4.340 -0.000 0.000 0.223 7 R C 2.249 178.504 176.300 -0.074 0.000 1.179 7 R CA 2.044 58.116 56.100 -0.048 0.000 0.952 7 R CB -1.552 28.733 30.300 -0.026 0.000 0.843 7 R HN 0.347 nan 8.270 nan 0.000 0.439 8 G N -0.538 108.220 108.800 -0.071 0.000 2.498 8 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.219 8 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.219 8 G C 1.208 176.056 174.900 -0.088 0.000 1.119 8 G CA 0.739 45.800 45.100 -0.064 0.000 0.766 8 G HN 0.511 nan 8.290 nan 0.000 0.552 9 A N 0.024 122.754 122.820 -0.150 0.000 2.267 9 A HA 0.669 4.988 4.320 -0.000 0.000 0.213 9 A C 1.813 179.237 177.584 -0.267 0.000 1.192 9 A CA 0.847 52.763 52.037 -0.203 0.000 0.851 9 A CB 0.113 18.956 19.000 -0.261 0.000 0.881 9 A HN 0.586 nan 8.150 nan 0.000 0.494 10 A N -0.029 122.642 122.820 -0.248 0.000 3.077 10 A HA 0.442 4.761 4.320 -0.000 0.000 0.255 10 A C 0.862 178.302 177.584 -0.239 0.000 1.728 10 A CA 0.209 52.131 52.037 -0.191 0.000 1.383 10 A CB -0.476 18.463 19.000 -0.101 0.000 1.097 10 A HN 0.126 nan 8.150 nan 0.000 0.634 11 K N -0.024 120.228 120.400 -0.247 0.000 2.483 11 K HA 0.152 4.472 4.320 -0.000 0.000 0.206 11 K C 1.050 177.474 176.600 -0.293 0.000 1.086 11 K CA 0.388 56.530 56.287 -0.241 0.000 1.052 11 K CB 0.438 32.895 32.500 -0.072 0.000 0.904 11 K HN 0.574 nan 8.250 nan 0.000 0.557 12 R N -1.560 118.709 120.500 -0.384 0.000 2.541 12 R HA 0.319 4.659 4.340 -0.000 0.000 0.332 12 R C -0.534 175.721 176.300 -0.075 0.000 0.951 12 R CA -0.432 55.575 56.100 -0.156 0.000 1.136 12 R CB -0.780 29.486 30.300 -0.055 0.000 1.449 12 R HN -0.142 nan 8.270 nan 0.000 0.531 13 F N 3.367 123.341 119.950 0.041 0.000 2.446 13 F HA -0.277 4.250 4.527 -0.000 0.000 0.184 13 F C -0.055 175.747 175.800 0.002 0.000 1.033 13 F CA 1.363 59.379 58.000 0.027 0.000 0.845 13 F CB -1.242 37.777 39.000 0.031 0.000 0.779 13 F HN 0.475 nan 8.300 nan 0.000 0.829 14 K N 0.484 120.959 120.400 0.125 0.000 4.846 14 K HA -0.159 4.161 4.320 -0.000 0.000 0.925 14 K C 0.068 176.656 176.600 -0.020 0.000 1.867 14 K CA 0.415 56.734 56.287 0.054 0.000 1.424 14 K CB 0.015 32.553 32.500 0.063 0.000 2.897 14 K HN 0.617 nan 8.250 nan 0.000 0.179 15 K N 2.687 123.054 120.400 -0.054 0.000 2.081 15 K HA 0.095 4.415 4.320 -0.000 0.000 0.230 15 K C -0.557 175.974 176.600 -0.116 0.000 1.199 15 K CA -0.079 56.133 56.287 -0.124 0.000 1.130 15 K CB 0.285 32.722 32.500 -0.104 0.000 1.386 15 K HN 0.274 nan 8.250 nan 0.000 0.280 16 T N 2.658 117.135 114.554 -0.129 0.000 2.752 16 T HA 0.298 4.648 4.350 -0.000 0.000 0.295 16 T C 0.980 175.618 174.700 -0.105 0.000 0.923 16 T CA 0.591 62.634 62.100 -0.095 0.000 1.112 16 T CB 0.860 69.680 68.868 -0.081 0.000 0.884 16 T HN 0.889 nan 8.240 nan 0.000 0.525 17 G N 4.574 113.336 108.800 -0.064 0.000 2.527 17 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.268 17 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.268 17 G C 0.632 175.510 174.900 -0.037 0.000 1.175 17 G CA 0.400 45.474 45.100 -0.043 0.000 0.962 17 G HN 0.619 nan 8.290 nan 0.000 0.560 18 K N 0.668 121.060 120.400 -0.013 0.000 2.334 18 K HA 0.400 4.720 4.320 -0.000 0.000 0.195 18 K C 2.168 178.809 176.600 0.069 0.000 1.045 18 K CA 1.167 57.471 56.287 0.029 0.000 1.004 18 K CB 0.331 32.858 32.500 0.045 0.000 0.837 18 K HN 0.741 nan 8.250 nan 0.000 0.510 19 G N -0.272 108.535 108.800 0.012 0.000 3.228 19 G HA2 0.056 4.016 3.960 -0.000 0.000 0.245 19 G HA3 0.056 4.016 3.960 -0.000 0.000 0.245 19 G C 1.050 175.906 174.900 -0.073 0.000 1.051 19 G CA -0.022 45.126 45.100 0.079 0.000 0.809 19 G HN 0.268 nan 8.290 nan 0.000 0.531 20 G N 0.964 109.586 108.800 -0.297 0.000 2.846 20 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.204 20 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.204 20 G C 0.325 174.924 174.900 -0.501 0.000 1.170 20 G CA -0.185 44.697 45.100 -0.363 0.000 0.809 20 G HN 0.362 nan 8.290 nan 0.000 0.542 21 F N 0.558 120.479 119.950 -0.048 0.000 2.705 21 F HA 0.219 4.746 4.527 -0.000 0.000 0.355 21 F C 1.292 177.037 175.800 -0.092 0.000 1.172 21 F CA -0.158 57.782 58.000 -0.100 0.000 1.332 21 F CB 0.262 39.163 39.000 -0.164 0.000 1.621 21 F HN -0.032 nan 8.300 nan 0.000 0.605 22 K N 1.776 122.194 120.400 0.031 0.000 2.715 22 K HA -0.011 4.308 4.320 -0.000 0.000 0.248 22 K C 0.675 177.396 176.600 0.201 0.000 1.276 22 K CA -0.166 56.194 56.287 0.122 0.000 1.209 22 K CB -0.539 32.022 32.500 0.101 0.000 1.509 22 K HN 0.464 nan 8.250 nan 0.000 0.261 23 H N -0.023 119.110 119.070 0.104 0.000 2.394 23 H HA 0.139 4.695 4.556 -0.000 0.000 0.258 23 H C 0.077 175.478 175.328 0.122 0.000 1.608 23 H CA -0.615 55.486 56.048 0.089 0.000 1.531 23 H CB -0.162 29.642 29.762 0.070 0.000 1.700 23 H HN -0.013 nan 8.280 nan 0.000 0.779 24 K N -0.055 120.337 120.400 -0.014 0.000 2.578 24 K HA -0.190 4.129 4.320 -0.000 0.000 0.279 24 K C 0.443 177.197 176.600 0.256 0.000 0.983 24 K CA 1.122 57.401 56.287 -0.013 0.000 1.078 24 K CB -0.010 32.337 32.500 -0.255 0.000 0.852 24 K HN 0.936 nan 8.250 nan 0.000 0.490 25 H N 2.136 121.296 119.070 0.150 0.000 1.920 25 H HA 0.222 4.777 4.556 -0.000 0.000 0.186 25 H C 0.114 175.495 175.328 0.088 0.000 0.924 25 H CA 0.274 56.443 56.048 0.201 0.000 1.039 25 H CB 0.373 30.345 29.762 0.350 0.000 1.126 25 H HN 0.723 nan 8.280 nan 0.000 0.379 26 A N 1.408 124.071 122.820 -0.262 0.000 2.639 26 A HA -0.132 4.188 4.320 -0.000 0.000 0.229 26 A C 0.480 177.930 177.584 -0.223 0.000 1.062 26 A CA 0.865 52.554 52.037 -0.580 0.000 0.761 26 A CB -0.155 18.300 19.000 -0.909 0.000 0.988 26 A HN 0.859 nan 8.150 nan 0.000 0.510 27 N N 0.422 119.007 118.700 -0.192 0.000 1.746 27 N HA 0.246 4.986 4.740 -0.000 0.000 0.227 27 N C 1.075 176.542 175.510 -0.072 0.000 1.154 27 N CA 0.480 53.478 53.050 -0.087 0.000 1.033 27 N CB -0.598 37.853 38.487 -0.060 0.000 1.387 27 N HN 0.533 nan 8.380 nan 0.000 0.443 28 L N -2.028 119.158 121.223 -0.061 0.000 2.376 28 L HA 0.279 4.619 4.340 -0.000 0.000 0.219 28 L C 0.067 176.906 176.870 -0.051 0.000 1.133 28 L CA -0.010 54.805 54.840 -0.042 0.000 0.816 28 L CB -1.013 41.029 42.059 -0.029 0.000 0.933 28 L HN 0.178 nan 8.230 nan 0.000 0.449 29 R N 0.024 120.467 120.500 -0.094 0.000 2.481 29 R HA -0.123 4.217 4.340 -0.000 0.000 0.291 29 R C 0.624 176.888 176.300 -0.061 0.000 0.934 29 R CA 0.498 56.515 56.100 -0.138 0.000 1.116 29 R CB -0.625 29.537 30.300 -0.230 0.000 0.895 29 R HN 0.187 nan 8.270 nan 0.000 0.410 30 H N 2.353 121.402 119.070 -0.036 0.000 2.538 30 H HA 0.308 4.864 4.556 -0.000 0.000 0.286 30 H C -0.226 175.088 175.328 -0.024 0.000 1.035 30 H CA -0.141 55.889 56.048 -0.029 0.000 1.169 30 H CB 0.159 29.907 29.762 -0.023 0.000 1.417 30 H HN 0.522 nan 8.280 nan 0.000 0.567 31 I N 0.565 121.169 120.570 0.056 0.000 2.474 31 I HA -0.025 4.145 4.170 -0.000 0.000 0.294 31 I C 0.596 176.713 176.117 0.000 0.000 1.005 31 I CA -0.771 60.552 61.300 0.038 0.000 1.113 31 I CB 2.579 40.597 38.000 0.031 0.000 1.289 31 I HN -0.052 nan 8.210 nan 0.000 0.436 32 L N 4.491 125.715 121.223 0.003 0.000 4.491 32 L HA -0.278 4.062 4.340 -0.000 0.000 0.433 32 L C 1.368 178.225 176.870 -0.022 0.000 1.135 32 L CA 1.685 56.520 54.840 -0.007 0.000 0.971 32 L CB -1.796 40.260 42.059 -0.004 0.000 1.949 32 L HN 0.869 nan 8.230 nan 0.000 0.953 33 T N -1.845 112.686 114.554 -0.040 0.000 3.155 33 T HA -0.101 4.248 4.350 -0.000 0.000 0.264 33 T C 1.536 176.207 174.700 -0.048 0.000 1.160 33 T CA 0.956 63.022 62.100 -0.056 0.000 1.075 33 T CB -0.310 68.501 68.868 -0.095 0.000 0.921 33 T HN 0.512 nan 8.240 nan 0.000 0.533 34 K N 1.077 121.457 120.400 -0.033 0.000 2.520 34 K HA -0.023 4.296 4.320 -0.000 0.000 0.197 34 K C 0.839 177.426 176.600 -0.021 0.000 1.044 34 K CA 0.696 56.968 56.287 -0.025 0.000 0.938 34 K CB -0.002 32.488 32.500 -0.017 0.000 0.767 34 K HN 0.392 nan 8.250 nan 0.000 0.481 35 K N 0.908 121.295 120.400 -0.021 0.000 2.237 35 K HA 0.292 4.612 4.320 -0.000 0.000 0.270 35 K C -0.070 176.524 176.600 -0.011 0.000 1.015 35 K CA 0.109 56.388 56.287 -0.014 0.000 0.949 35 K CB 0.980 33.472 32.500 -0.014 0.000 0.976 35 K HN 0.169 nan 8.250 nan 0.000 0.472 36 A N 0.857 123.674 122.820 -0.004 0.000 2.436 36 A HA -0.168 4.152 4.320 -0.000 0.000 0.686 36 A C 1.075 178.660 177.584 0.000 0.000 0.139 36 A CA 0.574 52.611 52.037 0.000 0.000 0.026 36 A CB -1.553 17.450 19.000 0.004 0.000 3.974 36 A HN 0.943 nan 8.150 nan 0.000 0.548 37 T N 0.290 114.845 114.554 0.003 0.000 2.643 37 T HA -0.010 4.340 4.350 -0.000 0.000 0.256 37 T C 1.569 176.272 174.700 0.005 0.000 1.061 37 T CA 1.726 63.828 62.100 0.003 0.000 1.163 37 T CB -0.164 68.706 68.868 0.004 0.000 0.865 37 T HN 0.776 nan 8.240 nan 0.000 0.407 38 K N 1.196 121.601 120.400 0.008 0.000 2.225 38 K HA 0.191 4.511 4.320 -0.000 0.000 0.204 38 K C 2.571 179.180 176.600 0.015 0.000 1.047 38 K CA 0.726 57.019 56.287 0.010 0.000 0.970 38 K CB -0.454 32.052 32.500 0.010 0.000 0.939 38 K HN 0.553 nan 8.250 nan 0.000 0.472 39 R N 1.759 122.270 120.500 0.018 0.000 2.303 39 R HA -0.067 4.272 4.340 -0.000 0.000 0.225 39 R C 1.835 178.151 176.300 0.027 0.000 1.114 39 R CA 1.374 57.490 56.100 0.027 0.000 1.007 39 R CB -0.357 29.961 30.300 0.030 0.000 0.861 39 R HN 0.056 nan 8.270 nan 0.000 0.471 40 K N 1.627 122.037 120.400 0.017 0.000 2.280 40 K HA -0.067 4.252 4.320 -0.000 0.000 0.202 40 K C 0.122 176.737 176.600 0.024 0.000 1.047 40 K CA 0.470 56.763 56.287 0.011 0.000 0.942 40 K CB 0.157 32.657 32.500 0.000 0.000 0.739 40 K HN 0.078 nan 8.250 nan 0.000 0.457 41 R N 1.824 122.340 120.500 0.028 0.000 2.637 41 R HA -0.107 4.233 4.340 -0.000 0.000 0.331 41 R C 0.948 177.279 176.300 0.051 0.000 1.166 41 R CA 0.366 56.486 56.100 0.034 0.000 0.993 41 R CB -0.434 29.878 30.300 0.020 0.000 1.012 41 R HN 0.465 nan 8.270 nan 0.000 0.461 42 H N 4.250 123.286 119.070 -0.057 0.000 2.399 42 H HA -0.052 4.504 4.556 -0.000 0.000 0.300 42 H C 1.058 176.363 175.328 -0.038 0.000 1.048 42 H CA 0.816 56.794 56.048 -0.115 0.000 1.370 42 H CB 0.485 30.108 29.762 -0.232 0.000 1.428 42 H HN 0.302 nan 8.280 nan 0.000 0.534 43 L N -0.765 120.369 121.223 -0.147 0.000 3.419 43 L HA -0.344 3.996 4.340 -0.000 0.000 0.211 43 L C 0.427 177.181 176.870 -0.193 0.000 4.425 43 L CA 2.376 57.143 54.840 -0.121 0.000 0.584 43 L CB -1.821 40.188 42.059 -0.084 0.000 3.534 43 L HN 0.421 nan 8.230 nan 0.000 0.751 44 R N -0.639 119.631 120.500 -0.384 0.000 2.764 44 R HA 0.563 4.903 4.340 -0.000 0.000 0.270 44 R C -2.600 173.618 176.300 -0.136 0.000 1.014 44 R CA -1.695 54.292 56.100 -0.188 0.000 0.904 44 R CB 1.433 31.704 30.300 -0.048 0.000 1.236 44 R HN 0.030 nan 8.270 nan 0.000 0.466 45 P HA 0.018 nan 4.420 nan 0.000 0.270 45 P C -1.015 176.341 177.300 0.093 0.000 1.223 45 P CA -0.242 63.012 63.100 0.257 0.000 0.785 45 P CB 0.522 32.373 31.700 0.251 0.000 0.923 46 K N 0.521 120.900 120.400 -0.035 0.000 2.139 46 K HA 0.713 5.033 4.320 -0.000 0.000 0.243 46 K C -0.600 175.977 176.600 -0.038 0.000 0.983 46 K CA -0.940 55.276 56.287 -0.119 0.000 0.890 46 K CB 0.713 33.015 32.500 -0.329 0.000 1.090 46 K HN 0.267 nan 8.250 nan 0.000 0.445 47 A N 3.751 126.556 122.820 -0.025 0.000 2.666 47 A HA 0.258 4.577 4.320 -0.000 0.000 0.301 47 A C -0.165 177.437 177.584 0.030 0.000 1.470 47 A CA -0.660 51.387 52.037 0.017 0.000 1.159 47 A CB -0.774 18.233 19.000 0.011 0.000 1.116 47 A HN 0.607 nan 8.150 nan 0.000 0.548 48 M N 1.832 121.471 119.600 0.064 0.000 2.232 48 M HA 0.113 4.593 4.480 -0.000 0.000 0.321 48 M C 1.319 177.632 176.300 0.023 0.000 1.101 48 M CA 0.159 55.478 55.300 0.032 0.000 1.181 48 M CB 0.344 32.950 32.600 0.011 0.000 1.432 48 M HN 0.741 nan 8.290 nan 0.000 0.457 49 V N -1.625 118.276 119.914 -0.021 0.000 3.539 49 V HA 0.217 4.336 4.120 -0.000 0.000 0.262 49 V C 0.969 177.025 176.094 -0.063 0.000 1.381 49 V CA 0.826 63.106 62.300 -0.033 0.000 1.060 49 V CB 0.308 32.121 31.823 -0.017 0.000 0.842 49 V HN 0.966 nan 8.190 nan 0.000 0.445 50 S N -2.075 113.581 115.700 -0.072 0.000 2.483 50 S HA 0.238 4.708 4.470 -0.000 0.000 0.280 50 S C 1.099 175.637 174.600 -0.103 0.000 1.059 50 S CA -0.224 57.918 58.200 -0.097 0.000 1.359 50 S CB -0.136 63.024 63.200 -0.066 0.000 1.171 50 S HN 0.191 nan 8.310 nan 0.000 0.625 51 K N 2.208 122.566 120.400 -0.069 0.000 2.706 51 K HA 0.263 4.582 4.320 -0.000 0.000 0.217 51 K C 1.146 177.654 176.600 -0.154 0.000 1.019 51 K CA 0.521 56.781 56.287 -0.045 0.000 1.181 51 K CB -0.370 32.160 32.500 0.051 0.000 0.940 51 K HN 0.598 nan 8.250 nan 0.000 0.491 52 G N 1.304 109.944 108.800 -0.266 0.000 3.189 52 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.225 52 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.225 52 G C 0.931 175.562 174.900 -0.449 0.000 1.159 52 G CA -0.161 44.674 45.100 -0.441 0.000 0.763 52 G HN 0.341 nan 8.290 nan 0.000 0.549 53 D N 1.098 121.335 120.400 -0.272 0.000 2.190 53 D HA -0.209 4.431 4.640 -0.000 0.000 0.200 53 D C 2.223 178.457 176.300 -0.109 0.000 0.992 53 D CA 0.548 54.439 54.000 -0.182 0.000 0.854 53 D CB -0.370 40.366 40.800 -0.106 0.000 0.936 53 D HN 0.297 nan 8.370 nan 0.000 0.462 54 L N 1.361 122.549 121.223 -0.059 0.000 2.021 54 L HA -0.054 4.286 4.340 -0.000 0.000 0.215 54 L C 2.216 179.094 176.870 0.013 0.000 1.074 54 L CA 2.537 57.383 54.840 0.010 0.000 0.760 54 L CB -0.838 41.286 42.059 0.108 0.000 0.889 54 L HN 0.188 nan 8.230 nan 0.000 0.433 55 G N -2.302 106.523 108.800 0.041 0.000 3.233 55 G HA2 0.196 4.156 3.960 -0.000 0.000 0.227 55 G HA3 0.196 4.156 3.960 -0.000 0.000 0.227 55 G C 1.051 176.024 174.900 0.121 0.000 1.175 55 G CA 0.319 45.510 45.100 0.151 0.000 0.781 55 G HN 0.416 nan 8.290 nan 0.000 0.542 56 L N -1.328 119.885 121.223 -0.017 0.000 2.862 56 L HA 0.229 4.569 4.340 -0.000 0.000 0.169 56 L C 2.409 179.262 176.870 -0.028 0.000 1.164 56 L CA 0.063 54.881 54.840 -0.038 0.000 0.858 56 L CB -0.517 41.449 42.059 -0.155 0.000 1.329 56 L HN -0.030 nan 8.230 nan 0.000 0.514 57 V N 1.945 121.831 119.914 -0.047 0.000 2.867 57 V HA -0.157 3.963 4.120 -0.000 0.000 0.260 57 V C 1.671 177.755 176.094 -0.017 0.000 1.099 57 V CA 2.002 64.282 62.300 -0.033 0.000 1.122 57 V CB -0.169 31.630 31.823 -0.040 0.000 0.708 57 V HN 0.474 nan 8.190 nan 0.000 0.490 58 I N -1.640 118.922 120.570 -0.013 0.000 4.081 58 I HA 0.563 4.733 4.170 -0.000 0.000 0.333 58 I C 0.884 177.001 176.117 0.001 0.000 1.413 58 I CA -0.122 61.172 61.300 -0.009 0.000 1.110 58 I CB -0.156 37.832 38.000 -0.020 0.000 1.082 58 I HN 0.081 nan 8.210 nan 0.000 0.402 59 A N 1.277 124.107 122.820 0.017 0.000 2.531 59 A HA 0.341 4.661 4.320 -0.000 0.000 0.236 59 A C -0.030 177.586 177.584 0.052 0.000 1.062 59 A CA 0.268 52.330 52.037 0.041 0.000 0.760 59 A CB 0.058 19.094 19.000 0.059 0.000 0.995 59 A HN 0.722 nan 8.150 nan 0.000 0.501 60 C N 3.867 123.217 119.300 0.083 0.000 3.029 60 C HA 0.477 4.937 4.460 -0.000 0.000 0.396 60 C C -0.897 174.216 174.990 0.205 0.000 1.072 60 C CA -0.360 58.729 59.018 0.119 0.000 1.269 60 C CB -1.814 25.996 27.740 0.117 0.000 1.684 60 C HN 1.525 nan 8.230 nan 0.000 0.510 61 L N 5.127 126.436 121.223 0.144 0.000 0.587 61 L HA -0.146 4.194 4.340 -0.000 0.000 0.356 61 L C -1.587 175.401 176.870 0.197 0.000 0.984 61 L CA 0.971 55.886 54.840 0.125 0.000 1.223 61 L CB -0.694 41.382 42.059 0.029 0.000 0.012 61 L HN 0.568 nan 8.230 nan 0.000 0.092 62 P HA -0.036 nan 4.420 nan 0.000 0.215 62 P C -0.656 176.768 177.300 0.208 0.000 1.157 62 P CA 0.805 63.969 63.100 0.107 0.000 0.859 62 P CB 0.037 31.761 31.700 0.039 0.000 0.786 63 Y N -1.431 118.860 120.300 -0.015 0.000 2.654 63 Y HA -0.083 4.467 4.550 -0.000 0.000 0.054 63 Y C 1.122 177.003 175.900 -0.031 0.000 1.828 63 Y CA -0.103 57.983 58.100 -0.023 0.000 1.303 63 Y CB -2.055 36.382 38.460 -0.040 0.000 1.953 63 Y HN 0.351 nan 8.280 nan 0.000 0.278 64 A N 0.000 122.899 122.820 0.131 0.000 2.254 64 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 64 A CA 0.000 52.130 52.037 0.154 0.000 0.836 64 A CB 0.000 19.108 19.000 0.179 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486