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 3og0_1_3 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 63.115 63.100 0.026 0.000 0.800 1 P CB 0.000 31.713 31.700 0.022 0.000 0.726 2 K N 1.689 122.120 120.400 0.051 0.000 2.297 2 K HA 0.464 4.784 4.320 -0.000 0.000 0.286 2 K C 0.416 177.076 176.600 0.099 0.000 1.053 2 K CA -0.674 55.674 56.287 0.101 0.000 0.940 2 K CB 1.412 33.979 32.500 0.111 0.000 1.019 2 K HN 0.196 nan 8.250 nan 0.000 0.475 3 I N 2.086 122.766 120.570 0.185 0.000 3.115 3 I HA -0.227 3.943 4.170 -0.000 0.000 0.315 3 I C 0.588 176.750 176.117 0.075 0.000 1.211 3 I CA 0.917 62.318 61.300 0.168 0.000 1.453 3 I CB 0.049 38.209 38.000 0.266 0.000 1.307 3 I HN 0.653 nan 8.210 nan 0.000 0.568 4 K N 3.192 123.616 120.400 0.040 0.000 2.203 4 K HA 0.434 4.754 4.320 -0.000 0.000 0.251 4 K C -0.695 175.917 176.600 0.021 0.000 0.944 4 K CA -0.538 55.742 56.287 -0.012 0.000 0.829 4 K CB 1.734 34.225 32.500 -0.015 0.000 1.125 4 K HN 0.508 nan 8.250 nan 0.000 0.430 5 T N 1.372 115.926 114.554 0.001 0.000 2.867 5 T HA 0.166 4.516 4.350 -0.000 0.000 0.282 5 T C -0.408 174.301 174.700 0.015 0.000 1.000 5 T CA -0.612 61.505 62.100 0.030 0.000 1.042 5 T CB 1.230 70.122 68.868 0.040 0.000 0.973 5 T HN 0.226 nan 8.240 nan 0.000 0.465 6 V N 5.168 125.094 119.914 0.020 0.000 2.399 6 V HA -0.001 4.119 4.120 -0.000 0.000 0.245 6 V C 1.849 177.954 176.094 0.019 0.000 1.089 6 V CA 0.224 62.534 62.300 0.016 0.000 1.196 6 V CB -0.485 31.348 31.823 0.018 0.000 1.221 6 V HN 0.643 nan 8.190 nan 0.000 0.482 7 R N 4.062 124.567 120.500 0.008 0.000 2.154 7 R HA -0.155 4.185 4.340 -0.000 0.000 0.248 7 R C 2.148 178.451 176.300 0.005 0.000 1.155 7 R CA 1.841 57.943 56.100 0.004 0.000 0.979 7 R CB -0.881 29.416 30.300 -0.005 0.000 0.869 7 R HN 0.715 nan 8.270 nan 0.000 0.452 8 G N -0.814 107.989 108.800 0.006 0.000 2.453 8 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.215 8 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.215 8 G C 1.515 176.417 174.900 0.003 0.000 1.201 8 G CA 0.920 46.019 45.100 -0.002 0.000 0.784 8 G HN 0.467 nan 8.290 nan 0.000 0.545 9 A N 0.969 123.825 122.820 0.060 0.000 1.972 9 A HA 0.332 4.652 4.320 -0.000 0.000 0.219 9 A C 2.632 180.321 177.584 0.175 0.000 1.169 9 A CA 2.005 54.155 52.037 0.188 0.000 0.635 9 A CB -0.579 18.561 19.000 0.233 0.000 0.810 9 A HN 0.865 nan 8.150 nan 0.000 0.446 10 A N -0.923 121.947 122.820 0.084 0.000 2.239 10 A HA 0.052 4.372 4.320 -0.000 0.000 0.209 10 A C 1.688 179.292 177.584 0.033 0.000 1.171 10 A CA 1.146 53.225 52.037 0.070 0.000 0.768 10 A CB -0.248 18.781 19.000 0.050 0.000 0.790 10 A HN 0.514 nan 8.150 nan 0.000 0.478 11 K N -0.602 119.789 120.400 -0.016 0.000 2.374 11 K HA 0.106 4.426 4.320 -0.000 0.000 0.202 11 K C 0.580 177.113 176.600 -0.111 0.000 1.040 11 K CA -0.049 56.212 56.287 -0.045 0.000 1.085 11 K CB 0.547 33.023 32.500 -0.040 0.000 0.873 11 K HN 0.409 nan 8.250 nan 0.000 0.539 12 R N -0.015 120.347 120.500 -0.230 0.000 2.569 12 R HA 0.237 4.577 4.340 -0.000 0.000 0.422 12 R C -0.761 175.187 176.300 -0.586 0.000 0.980 12 R CA -0.221 55.638 56.100 -0.403 0.000 1.164 12 R CB -0.026 29.953 30.300 -0.534 0.000 1.520 12 R HN -0.112 nan 8.270 nan 0.000 0.567 13 F N 1.447 121.406 119.950 0.014 0.000 2.547 13 F HA 0.539 5.066 4.527 -0.000 0.000 0.316 13 F C 0.040 175.895 175.800 0.093 0.000 1.121 13 F CA -1.175 56.839 58.000 0.023 0.000 0.911 13 F CB 2.266 41.152 39.000 -0.190 0.000 1.179 13 F HN -0.250 nan 8.300 nan 0.000 0.443 14 K N 4.207 124.858 120.400 0.418 0.000 2.581 14 K HA 0.328 4.648 4.320 -0.000 0.000 0.249 14 K C -1.037 175.782 176.600 0.364 0.000 0.966 14 K CA -0.494 55.986 56.287 0.321 0.000 0.811 14 K CB 2.411 35.022 32.500 0.185 0.000 1.223 14 K HN 0.808 nan 8.250 nan 0.000 0.438 15 K N 0.916 121.514 120.400 0.330 0.000 2.273 15 K HA 0.282 4.602 4.320 -0.000 0.000 0.240 15 K C 0.480 177.094 176.600 0.023 0.000 1.056 15 K CA 0.361 56.718 56.287 0.116 0.000 0.910 15 K CB 0.634 33.157 32.500 0.038 0.000 1.196 15 K HN 0.874 nan 8.250 nan 0.000 0.509 16 T N -3.802 110.709 114.554 -0.071 0.000 2.606 16 T HA 0.288 4.638 4.350 -0.000 0.000 0.232 16 T C 0.722 175.386 174.700 -0.061 0.000 0.853 16 T CA -0.275 61.798 62.100 -0.044 0.000 1.301 16 T CB 0.467 69.312 68.868 -0.037 0.000 1.633 16 T HN 0.435 nan 8.240 nan 0.000 0.448 17 G N 0.649 109.417 108.800 -0.054 0.000 3.496 17 G HA2 0.510 4.470 3.960 -0.000 0.000 0.273 17 G HA3 0.510 4.470 3.960 -0.000 0.000 0.273 17 G C -0.096 174.765 174.900 -0.066 0.000 1.279 17 G CA 0.107 45.178 45.100 -0.049 0.000 1.041 17 G HN 0.767 nan 8.290 nan 0.000 0.539 18 K N -2.399 117.939 120.400 -0.103 0.000 2.842 18 K HA 0.415 4.735 4.320 -0.000 0.000 0.293 18 K C 1.262 177.734 176.600 -0.213 0.000 1.068 18 K CA 0.110 56.325 56.287 -0.121 0.000 0.827 18 K CB -0.303 32.142 32.500 -0.091 0.000 1.524 18 K HN 0.041 nan 8.250 nan 0.000 0.368 19 G N 0.405 109.078 108.800 -0.211 0.000 2.517 19 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.222 19 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.222 19 G C 0.739 175.289 174.900 -0.584 0.000 1.109 19 G CA 0.825 45.730 45.100 -0.324 0.000 0.746 19 G HN 0.780 nan 8.290 nan 0.000 0.576 20 G N -1.270 107.314 108.800 -0.360 0.000 2.670 20 G HA2 0.218 4.178 3.960 -0.000 0.000 0.233 20 G HA3 0.218 4.178 3.960 -0.000 0.000 0.233 20 G C 0.082 174.694 174.900 -0.480 0.000 1.251 20 G CA -0.288 44.645 45.100 -0.279 0.000 0.849 20 G HN 0.207 nan 8.290 nan 0.000 0.588 21 F N -0.685 119.312 119.950 0.079 0.000 2.871 21 F HA 0.320 4.847 4.527 -0.000 0.000 0.344 21 F C 1.021 176.942 175.800 0.201 0.000 1.078 21 F CA -0.440 57.642 58.000 0.135 0.000 1.149 21 F CB 0.545 39.609 39.000 0.107 0.000 1.087 21 F HN 0.422 nan 8.300 nan 0.000 0.557 22 K N 2.239 122.804 120.400 0.275 0.000 5.502 22 K HA -0.248 4.072 4.320 -0.000 0.000 0.379 22 K C -0.284 176.421 176.600 0.174 0.000 0.908 22 K CA 0.512 56.874 56.287 0.125 0.000 1.130 22 K CB -0.823 31.726 32.500 0.080 0.000 1.893 22 K HN 0.674 nan 8.250 nan 0.000 0.379 23 H N 0.214 119.422 119.070 0.230 0.000 3.348 23 H HA 0.539 5.095 4.556 -0.000 0.000 0.199 23 H C 0.660 176.047 175.328 0.097 0.000 1.596 23 H CA -0.707 55.431 56.048 0.150 0.000 1.703 23 H CB 0.420 30.288 29.762 0.176 0.000 1.296 23 H HN 0.154 nan 8.280 nan 0.000 0.970 24 K N -0.973 119.606 120.400 0.298 0.000 2.443 24 K HA 0.315 4.635 4.320 -0.000 0.000 0.284 24 K C -0.638 176.209 176.600 0.412 0.000 0.992 24 K CA -0.576 55.857 56.287 0.243 0.000 1.292 24 K CB 0.388 32.956 32.500 0.112 0.000 1.705 24 K HN 0.719 nan 8.250 nan 0.000 0.778 25 H N -0.438 118.714 119.070 0.137 0.000 3.277 25 H HA 0.249 4.805 4.556 -0.000 0.000 0.329 25 H C -0.845 174.526 175.328 0.073 0.000 1.034 25 H CA -0.488 55.637 56.048 0.129 0.000 1.530 25 H CB 1.537 31.356 29.762 0.094 0.000 1.837 25 H HN 0.693 nan 8.280 nan 0.000 0.493 26 A N 2.442 125.310 122.820 0.081 0.000 2.482 26 A HA 0.007 4.327 4.320 -0.000 0.000 0.249 26 A C 1.072 178.710 177.584 0.089 0.000 1.114 26 A CA 0.680 52.752 52.037 0.058 0.000 0.797 26 A CB -0.005 19.006 19.000 0.017 0.000 1.067 26 A HN 1.071 nan 8.150 nan 0.000 0.514 27 N N -2.007 116.738 118.700 0.076 0.000 2.815 27 N HA -0.131 4.609 4.740 -0.000 0.000 0.248 27 N C -0.861 174.699 175.510 0.083 0.000 1.110 27 N CA 0.742 53.841 53.050 0.082 0.000 0.699 27 N CB -0.769 37.765 38.487 0.079 0.000 1.040 27 N HN 0.650 nan 8.380 nan 0.000 0.555 28 L N 0.979 122.245 121.223 0.072 0.000 2.490 28 L HA 0.319 4.659 4.340 -0.000 0.000 0.261 28 L C 0.483 177.364 176.870 0.018 0.000 1.232 28 L CA -0.123 54.749 54.840 0.053 0.000 0.892 28 L CB 0.405 42.500 42.059 0.061 0.000 1.085 28 L HN 0.438 nan 8.230 nan 0.000 0.491 29 R N -1.135 119.369 120.500 0.007 0.000 1.790 29 R HA 0.037 4.377 4.340 -0.000 0.000 0.040 29 R C -0.093 176.148 176.300 -0.099 0.000 0.744 29 R CA -0.271 55.790 56.100 -0.065 0.000 2.779 29 R CB -0.155 30.070 30.300 -0.126 0.000 0.851 29 R HN 0.473 nan 8.270 nan 0.000 0.551 30 H N 1.268 120.344 119.070 0.009 0.000 3.451 30 H HA 0.504 5.060 4.556 -0.000 0.000 0.250 30 H C 0.229 175.561 175.328 0.008 0.000 1.398 30 H CA 0.290 56.342 56.048 0.007 0.000 1.896 30 H CB 0.422 30.188 29.762 0.007 0.000 1.575 30 H HN -0.119 nan 8.280 nan 0.000 0.539 31 I N 2.229 122.917 120.570 0.198 0.000 2.496 31 I HA 0.013 4.183 4.170 -0.000 0.000 0.285 31 I C -0.075 176.086 176.117 0.073 0.000 1.080 31 I CA 0.687 62.042 61.300 0.092 0.000 1.404 31 I CB 0.990 39.021 38.000 0.051 0.000 1.403 31 I HN 0.405 nan 8.210 nan 0.000 0.539 32 L N 3.840 125.093 121.223 0.050 0.000 3.689 32 L HA 0.026 4.366 4.340 -0.000 0.000 0.344 32 L C 1.681 178.568 176.870 0.029 0.000 1.221 32 L CA 0.140 55.004 54.840 0.040 0.000 1.171 32 L CB 0.536 42.616 42.059 0.035 0.000 1.540 32 L HN 0.706 nan 8.230 nan 0.000 0.631 33 T N 0.953 115.524 114.554 0.027 0.000 2.777 33 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 33 T C 1.754 176.465 174.700 0.019 0.000 1.040 33 T CA 2.130 64.243 62.100 0.021 0.000 1.141 33 T CB 0.145 69.024 68.868 0.019 0.000 0.868 33 T HN 0.466 nan 8.240 nan 0.000 0.444 34 K N 0.226 120.638 120.400 0.020 0.000 2.365 34 K HA 0.109 4.429 4.320 -0.000 0.000 0.197 34 K C 0.553 177.165 176.600 0.020 0.000 1.042 34 K CA 0.274 56.572 56.287 0.018 0.000 0.987 34 K CB 0.111 32.620 32.500 0.015 0.000 0.779 34 K HN 0.069 nan 8.250 nan 0.000 0.484 35 K N 2.203 122.618 120.400 0.025 0.000 2.447 35 K HA 0.137 4.457 4.320 -0.000 0.000 0.281 35 K C 0.069 176.685 176.600 0.027 0.000 1.031 35 K CA 0.198 56.502 56.287 0.029 0.000 1.019 35 K CB 0.847 33.368 32.500 0.034 0.000 0.918 35 K HN 0.283 nan 8.250 nan 0.000 0.476 36 A N 2.600 125.437 122.820 0.028 0.000 2.445 36 A HA 0.063 4.383 4.320 -0.000 0.000 0.242 36 A C 1.646 179.250 177.584 0.032 0.000 1.075 36 A CA 0.199 52.252 52.037 0.028 0.000 0.777 36 A CB 0.073 19.090 19.000 0.028 0.000 1.013 36 A HN 0.817 nan 8.150 nan 0.000 0.493 37 T N 0.001 114.571 114.554 0.028 0.000 2.759 37 T HA -0.218 4.132 4.350 -0.000 0.000 0.269 37 T C 1.709 176.433 174.700 0.040 0.000 1.042 37 T CA 1.700 63.815 62.100 0.025 0.000 1.140 37 T CB -0.306 68.572 68.868 0.017 0.000 0.864 37 T HN 0.742 nan 8.240 nan 0.000 0.455 38 K N 1.418 121.852 120.400 0.058 0.000 1.965 38 K HA -0.148 4.172 4.320 -0.000 0.000 0.214 38 K C 2.689 179.385 176.600 0.159 0.000 1.046 38 K CA 1.412 57.766 56.287 0.111 0.000 0.944 38 K CB -0.399 32.157 32.500 0.094 0.000 0.726 38 K HN 0.310 nan 8.250 nan 0.000 0.441 39 R N 0.749 121.309 120.500 0.099 0.000 2.226 39 R HA -0.175 4.165 4.340 -0.000 0.000 0.246 39 R C 1.664 178.019 176.300 0.092 0.000 1.161 39 R CA 1.951 58.101 56.100 0.083 0.000 0.997 39 R CB 0.051 30.380 30.300 0.048 0.000 0.870 39 R HN 0.286 nan 8.270 nan 0.000 0.465 40 K N -0.864 119.579 120.400 0.072 0.000 2.244 40 K HA 0.033 4.353 4.320 -0.000 0.000 0.200 40 K C 2.045 178.657 176.600 0.020 0.000 1.052 40 K CA -0.038 56.276 56.287 0.045 0.000 0.980 40 K CB -0.073 32.445 32.500 0.030 0.000 0.838 40 K HN -0.012 nan 8.250 nan 0.000 0.481 41 R N 1.270 121.777 120.500 0.011 0.000 2.193 41 R HA -0.120 4.220 4.340 -0.000 0.000 0.229 41 R C 0.875 177.094 176.300 -0.136 0.000 1.110 41 R CA 1.585 57.646 56.100 -0.066 0.000 0.988 41 R CB -0.149 30.099 30.300 -0.088 0.000 0.871 41 R HN 0.362 nan 8.270 nan 0.000 0.458 42 H N -1.268 117.773 119.070 -0.048 0.000 2.544 42 H HA 0.080 4.636 4.556 -0.000 0.000 0.269 42 H C 0.713 175.952 175.328 -0.149 0.000 0.970 42 H CA 0.390 56.396 56.048 -0.070 0.000 1.219 42 H CB 0.530 30.270 29.762 -0.036 0.000 1.421 42 H HN 0.007 nan 8.280 nan 0.000 0.555 43 L N -0.155 121.039 121.223 -0.049 0.000 2.628 43 L HA 0.158 4.498 4.340 -0.000 0.000 0.229 43 L C 1.803 178.540 176.870 -0.223 0.000 1.137 43 L CA 0.720 55.436 54.840 -0.207 0.000 0.909 43 L CB -0.059 41.991 42.059 -0.015 0.000 1.137 43 L HN 0.123 nan 8.230 nan 0.000 0.470 44 R N 0.204 120.614 120.500 -0.149 0.000 2.057 44 R HA 0.101 4.441 4.340 -0.000 0.000 0.224 44 R C -1.166 175.062 176.300 -0.119 0.000 1.136 44 R CA 0.143 56.179 56.100 -0.106 0.000 0.968 44 R CB -1.140 29.115 30.300 -0.075 0.000 0.863 44 R HN 0.271 nan 8.270 nan 0.000 0.433 45 P HA 0.008 nan 4.420 nan 0.000 0.269 45 P C -1.387 175.833 177.300 -0.133 0.000 1.209 45 P CA 0.377 63.412 63.100 -0.107 0.000 0.776 45 P CB 0.619 32.262 31.700 -0.095 0.000 0.876 46 K N 0.822 121.187 120.400 -0.059 0.000 2.425 46 K HA 0.727 5.047 4.320 -0.000 0.000 0.259 46 K C -0.265 176.308 176.600 -0.045 0.000 0.978 46 K CA -0.820 55.459 56.287 -0.014 0.000 0.883 46 K CB 1.603 34.111 32.500 0.013 0.000 1.110 46 K HN 0.403 nan 8.250 nan 0.000 0.436 47 A N 3.937 126.732 122.820 -0.041 0.000 2.388 47 A HA 0.773 5.093 4.320 -0.000 0.000 0.280 47 A C 0.220 177.617 177.584 -0.312 0.000 1.377 47 A CA -0.751 51.235 52.037 -0.084 0.000 0.863 47 A CB 0.219 19.242 19.000 0.039 0.000 1.416 47 A HN 0.893 nan 8.150 nan 0.000 0.517 48 M N -0.570 118.970 119.600 -0.100 0.000 2.861 48 M HA 0.644 5.124 4.480 -0.000 0.000 0.294 48 M C 0.157 176.699 176.300 0.403 0.000 1.185 48 M CA -0.693 54.666 55.300 0.098 0.000 0.809 48 M CB 0.310 32.992 32.600 0.136 0.000 1.722 48 M HN 0.907 nan 8.290 nan 0.000 0.496 49 V N 1.037 121.244 119.914 0.488 0.000 3.185 49 V HA 0.530 4.650 4.120 -0.000 0.000 0.305 49 V C -0.061 176.134 176.094 0.169 0.000 1.090 49 V CA -0.194 62.282 62.300 0.293 0.000 1.107 49 V CB 0.906 32.834 31.823 0.176 0.000 1.061 49 V HN 0.978 nan 8.190 nan 0.000 0.480 50 S N 1.731 117.493 115.700 0.103 0.000 2.669 50 S HA 0.509 4.979 4.470 -0.000 0.000 0.315 50 S C 0.168 174.792 174.600 0.040 0.000 1.106 50 S CA -0.202 58.039 58.200 0.068 0.000 1.107 50 S CB 1.145 64.383 63.200 0.063 0.000 0.990 50 S HN 1.186 nan 8.310 nan 0.000 0.471 51 K N 3.276 123.695 120.400 0.033 0.000 6.552 51 K HA -0.350 3.970 4.320 -0.000 0.000 0.431 51 K C 1.828 178.437 176.600 0.014 0.000 0.629 51 K CA 2.707 59.005 56.287 0.019 0.000 1.394 51 K CB -1.764 30.744 32.500 0.013 0.000 0.877 51 K HN 0.827 nan 8.250 nan 0.000 0.885 52 G N -0.198 108.608 108.800 0.010 0.000 2.574 52 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.220 52 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.220 52 G C 1.129 176.028 174.900 -0.002 0.000 1.173 52 G CA 1.755 46.857 45.100 0.004 0.000 0.772 52 G HN 0.637 nan 8.290 nan 0.000 0.585 53 D N -0.067 120.333 120.400 -0.001 0.000 2.219 53 D HA -0.049 4.591 4.640 -0.000 0.000 0.205 53 D C 2.365 178.648 176.300 -0.028 0.000 0.970 53 D CA 0.353 54.342 54.000 -0.019 0.000 0.851 53 D CB -0.333 40.456 40.800 -0.019 0.000 0.943 53 D HN 0.248 nan 8.370 nan 0.000 0.488 54 L N 1.293 122.520 121.223 0.006 0.000 1.971 54 L HA -0.106 4.234 4.340 -0.000 0.000 0.215 54 L C 2.191 179.071 176.870 0.016 0.000 1.072 54 L CA 2.271 57.133 54.840 0.036 0.000 0.758 54 L CB -1.088 41.000 42.059 0.048 0.000 0.889 54 L HN 0.100 nan 8.230 nan 0.000 0.433 55 G N -1.383 107.420 108.800 0.005 0.000 2.564 55 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 55 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 55 G C 1.202 176.091 174.900 -0.019 0.000 1.124 55 G CA 0.989 46.089 45.100 -0.001 0.000 0.764 55 G HN 0.359 nan 8.290 nan 0.000 0.550 56 L N -0.251 120.946 121.223 -0.043 0.000 2.194 56 L HA 0.188 4.528 4.340 -0.000 0.000 0.197 56 L C 2.922 179.728 176.870 -0.107 0.000 1.106 56 L CA 0.581 55.383 54.840 -0.063 0.000 0.785 56 L CB -1.156 40.864 42.059 -0.065 0.000 0.960 56 L HN 0.013 nan 8.230 nan 0.000 0.465 57 V N 0.453 120.245 119.914 -0.202 0.000 2.439 57 V HA -0.324 3.796 4.120 -0.000 0.000 0.253 57 V C 2.425 178.350 176.094 -0.282 0.000 1.074 57 V CA 1.822 63.897 62.300 -0.375 0.000 1.076 57 V CB -0.600 30.732 31.823 -0.818 0.000 0.664 57 V HN 0.368 nan 8.190 nan 0.000 0.461 58 I N 0.177 120.681 120.570 -0.111 0.000 2.567 58 I HA -0.199 3.971 4.170 -0.000 0.000 0.257 58 I C 2.279 178.390 176.117 -0.010 0.000 1.184 58 I CA 1.336 62.645 61.300 0.015 0.000 1.451 58 I CB -0.360 37.697 38.000 0.094 0.000 1.089 58 I HN 0.337 nan 8.210 nan 0.000 0.441 59 A N -1.161 121.638 122.820 -0.035 0.000 2.267 59 A HA -0.018 4.302 4.320 -0.000 0.000 0.213 59 A C 2.194 179.762 177.584 -0.026 0.000 1.192 59 A CA 0.119 52.144 52.037 -0.020 0.000 0.851 59 A CB -0.556 18.434 19.000 -0.015 0.000 0.881 59 A HN 0.458 nan 8.150 nan 0.000 0.494 60 C N -0.891 118.369 119.300 -0.067 0.000 2.467 60 C HA 0.199 4.659 4.460 -0.000 0.000 0.279 60 C C 0.592 175.561 174.990 -0.034 0.000 1.347 60 C CA 0.864 59.845 59.018 -0.062 0.000 1.748 60 C CB -0.977 26.694 27.740 -0.116 0.000 1.977 60 C HN 0.642 nan 8.230 nan 0.000 0.501 61 L N -3.275 117.920 121.223 -0.046 0.000 2.475 61 L HA 0.425 4.765 4.340 -0.000 0.000 0.253 61 L C -2.293 174.614 176.870 0.061 0.000 1.483 61 L CA -1.225 53.622 54.840 0.013 0.000 0.869 61 L CB -0.434 41.609 42.059 -0.027 0.000 1.086 61 L HN -0.223 nan 8.230 nan 0.000 0.514 62 P HA -0.092 nan 4.420 nan 0.000 0.217 62 P C 1.073 178.381 177.300 0.014 0.000 1.150 62 P CA 1.481 64.605 63.100 0.040 0.000 0.832 62 P CB 0.155 31.871 31.700 0.027 0.000 0.787 63 Y N 0.207 120.524 120.300 0.029 0.000 2.109 63 Y HA 0.090 4.640 4.550 -0.000 0.000 0.281 63 Y C 1.960 177.889 175.900 0.049 0.000 1.113 63 Y CA 0.807 58.927 58.100 0.033 0.000 1.098 63 Y CB -1.266 37.209 38.460 0.025 0.000 0.996 63 Y HN -0.158 nan 8.280 nan 0.000 0.485 64 A N 0.000 122.963 122.820 0.238 0.000 2.254 64 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 64 A CA 0.000 52.138 52.037 0.168 0.000 0.836 64 A CB 0.000 19.075 19.000 0.125 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486