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 2j28_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 0.000 177.303 177.300 0.004 0.000 1.155 1 P CA 0.000 63.103 63.100 0.005 0.000 0.800 1 P CB 0.000 31.703 31.700 0.006 0.000 0.726 2 K N 0.393 120.797 120.400 0.006 0.000 2.371 2 K HA 0.598 4.918 4.320 -0.000 0.000 0.251 2 K C -0.882 175.722 176.600 0.006 0.000 0.934 2 K CA -0.698 55.592 56.287 0.005 0.000 0.798 2 K CB 1.056 33.560 32.500 0.007 0.000 1.204 2 K HN 0.263 nan 8.250 nan 0.000 0.427 3 I N 4.469 125.040 120.570 0.001 0.000 2.291 3 I HA 0.149 4.319 4.170 -0.000 0.000 0.292 3 I C 0.038 176.155 176.117 -0.000 0.000 1.064 3 I CA -0.477 60.822 61.300 -0.001 0.000 1.269 3 I CB 0.682 38.679 38.000 -0.005 0.000 1.418 3 I HN 0.355 nan 8.210 nan 0.000 0.485 4 K N 4.005 124.410 120.400 0.007 0.000 2.349 4 K HA 0.073 4.393 4.320 -0.000 0.000 0.289 4 K C 0.432 177.031 176.600 -0.003 0.000 1.064 4 K CA -0.133 56.162 56.287 0.014 0.000 0.947 4 K CB 0.664 33.190 32.500 0.042 0.000 1.007 4 K HN 0.528 nan 8.250 nan 0.000 0.478 5 T N 2.568 117.115 114.554 -0.012 0.000 2.759 5 T HA 0.029 4.379 4.350 -0.000 0.000 0.273 5 T C 1.555 176.243 174.700 -0.019 0.000 0.938 5 T CA -0.383 61.707 62.100 -0.018 0.000 1.197 5 T CB -0.245 68.608 68.868 -0.026 0.000 0.887 5 T HN 0.343 nan 8.240 nan 0.000 0.540 6 V N 3.726 123.625 119.914 -0.025 0.000 3.026 6 V HA 0.015 4.135 4.120 -0.000 0.000 0.265 6 V C 2.388 178.466 176.094 -0.027 0.000 1.121 6 V CA 1.287 63.562 62.300 -0.042 0.000 1.142 6 V CB -0.931 30.867 31.823 -0.040 0.000 0.730 6 V HN 0.652 nan 8.190 nan 0.000 0.503 7 R N 1.444 121.939 120.500 -0.010 0.000 2.246 7 R HA 0.236 4.576 4.340 -0.000 0.000 0.199 7 R C 2.089 178.410 176.300 0.035 0.000 0.984 7 R CA 1.135 57.240 56.100 0.007 0.000 1.015 7 R CB -0.585 29.719 30.300 0.006 0.000 0.930 7 R HN 0.550 nan 8.270 nan 0.000 0.475 8 G N -1.121 107.697 108.800 0.030 0.000 2.545 8 G HA2 0.014 3.974 3.960 -0.000 0.000 0.212 8 G HA3 0.014 3.974 3.960 -0.000 0.000 0.212 8 G C 1.349 176.344 174.900 0.158 0.000 1.144 8 G CA 0.400 45.541 45.100 0.068 0.000 0.813 8 G HN 0.340 nan 8.290 nan 0.000 0.531 9 A N 1.261 124.125 122.820 0.074 0.000 1.897 9 A HA 0.423 4.743 4.320 -0.000 0.000 0.215 9 A C 2.685 180.278 177.584 0.013 0.000 1.181 9 A CA 1.896 53.952 52.037 0.032 0.000 0.620 9 A CB -0.706 18.139 19.000 -0.260 0.000 0.821 9 A HN 0.595 nan 8.150 nan 0.000 0.443 10 A N 1.249 124.066 122.820 -0.005 0.000 1.830 10 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 10 A C 1.354 178.955 177.584 0.028 0.000 1.218 10 A CA 1.460 53.493 52.037 -0.006 0.000 0.628 10 A CB -0.850 18.145 19.000 -0.008 0.000 0.860 10 A HN 0.611 nan 8.150 nan 0.000 0.454 11 K N 0.926 121.347 120.400 0.035 0.000 2.245 11 K HA 0.329 4.649 4.320 -0.000 0.000 0.281 11 K C -0.330 176.228 176.600 -0.069 0.000 1.079 11 K CA 0.031 56.318 56.287 -0.000 0.000 1.000 11 K CB 0.020 32.523 32.500 0.004 0.000 1.038 11 K HN 0.475 nan 8.250 nan 0.000 0.430 12 R N 1.040 121.474 120.500 -0.111 0.000 3.829 12 R HA -0.228 4.112 4.340 -0.000 0.000 0.511 12 R C -0.892 175.292 176.300 -0.193 0.000 0.243 12 R CA 0.927 56.853 56.100 -0.290 0.000 1.594 12 R CB -0.796 29.110 30.300 -0.656 0.000 1.067 12 R HN 0.722 nan 8.270 nan 0.000 0.536 13 F N -1.767 118.284 119.950 0.169 0.000 2.157 13 F HA -0.187 4.340 4.527 -0.000 0.000 0.521 13 F C 0.057 176.071 175.800 0.356 0.000 1.293 13 F CA 1.140 59.263 58.000 0.205 0.000 1.669 13 F CB -0.231 38.771 39.000 0.002 0.000 2.728 13 F HN 0.684 nan 8.300 nan 0.000 0.716 14 K N 2.920 123.720 120.400 0.667 0.000 2.636 14 K HA 0.253 4.573 4.320 -0.000 0.000 0.268 14 K C -1.433 175.342 176.600 0.291 0.000 0.958 14 K CA -1.163 55.371 56.287 0.412 0.000 0.875 14 K CB 1.619 34.313 32.500 0.324 0.000 1.382 14 K HN 0.412 nan 8.250 nan 0.000 0.405 15 K N 2.041 122.432 120.400 -0.014 0.000 2.436 15 K HA 0.052 4.372 4.320 -0.000 0.000 0.275 15 K C 0.510 176.996 176.600 -0.189 0.000 0.999 15 K CA 0.474 56.578 56.287 -0.304 0.000 0.980 15 K CB 1.141 33.494 32.500 -0.246 0.000 0.919 15 K HN 0.850 nan 8.250 nan 0.000 0.484 16 T N -1.649 112.749 114.554 -0.260 0.000 2.923 16 T HA 0.311 4.661 4.350 -0.000 0.000 0.282 16 T C 1.464 176.090 174.700 -0.122 0.000 1.137 16 T CA -0.010 62.005 62.100 -0.141 0.000 0.958 16 T CB 0.581 69.370 68.868 -0.132 0.000 1.961 16 T HN 0.456 nan 8.240 nan 0.000 0.586 17 G N 0.097 108.842 108.800 -0.090 0.000 2.430 17 G HA2 0.034 3.994 3.960 -0.000 0.000 0.216 17 G HA3 0.034 3.994 3.960 -0.000 0.000 0.216 17 G C 1.387 176.237 174.900 -0.083 0.000 1.146 17 G CA 0.092 45.149 45.100 -0.072 0.000 0.793 17 G HN 0.539 nan 8.290 nan 0.000 0.537 18 K N -0.312 120.026 120.400 -0.103 0.000 2.354 18 K HA 0.233 4.553 4.320 -0.000 0.000 0.194 18 K C 1.410 177.924 176.600 -0.145 0.000 1.045 18 K CA 0.616 56.842 56.287 -0.101 0.000 1.026 18 K CB 0.783 33.234 32.500 -0.083 0.000 0.866 18 K HN 0.379 nan 8.250 nan 0.000 0.530 19 G N 0.778 109.443 108.800 -0.225 0.000 2.148 19 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.157 19 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.157 19 G C 0.477 175.053 174.900 -0.539 0.000 1.012 19 G CA -0.190 44.704 45.100 -0.343 0.000 0.677 19 G HN 0.499 nan 8.290 nan 0.000 0.506 20 G N -0.829 107.708 108.800 -0.439 0.000 2.510 20 G HA2 0.670 4.630 3.960 -0.000 0.000 0.280 20 G HA3 0.670 4.630 3.960 -0.000 0.000 0.280 20 G C -0.649 173.856 174.900 -0.658 0.000 1.386 20 G CA -0.969 43.901 45.100 -0.382 0.000 1.047 20 G HN 0.456 nan 8.290 nan 0.000 0.527 21 F N 0.025 120.031 119.950 0.093 0.000 2.617 21 F HA 0.323 4.850 4.527 0.000 0.000 0.325 21 F C 0.363 176.283 175.800 0.201 0.000 1.179 21 F CA -1.014 57.099 58.000 0.187 0.000 0.965 21 F CB 2.265 41.454 39.000 0.315 0.000 1.232 21 F HN 0.436 nan 8.300 nan 0.000 0.461 22 K N 2.017 122.582 120.400 0.275 0.000 2.118 22 K HA 0.715 5.035 4.320 -0.000 0.000 0.264 22 K C -1.089 175.528 176.600 0.028 0.000 1.000 22 K CA -0.518 55.816 56.287 0.077 0.000 0.929 22 K CB 1.393 33.896 32.500 0.005 0.000 1.021 22 K HN 0.818 nan 8.250 nan 0.000 0.463 23 H N -1.435 117.524 119.070 -0.185 0.000 3.017 23 H HA 0.395 4.951 4.556 0.000 0.000 0.346 23 H C -1.309 173.853 175.328 -0.276 0.000 1.286 23 H CA -1.274 54.569 56.048 -0.341 0.000 1.120 23 H CB 1.042 30.467 29.762 -0.560 0.000 1.860 23 H HN 0.371 nan 8.280 nan 0.000 0.542 24 K N 0.489 120.833 120.400 -0.093 0.000 2.295 24 K HA 0.069 4.389 4.320 -0.000 0.000 0.270 24 K C -0.609 175.998 176.600 0.011 0.000 1.011 24 K CA -0.350 55.893 56.287 -0.074 0.000 0.953 24 K CB 0.214 32.702 32.500 -0.021 0.000 0.956 24 K HN 0.775 nan 8.250 nan 0.000 0.477 25 H N 0.560 119.629 119.070 -0.003 0.000 2.970 25 H HA 0.125 4.681 4.556 -0.000 0.000 0.226 25 H C -0.052 175.303 175.328 0.045 0.000 1.909 25 H CA -0.325 55.752 56.048 0.049 0.000 1.388 25 H CB 0.019 29.782 29.762 0.003 0.000 1.773 25 H HN 0.494 nan 8.280 nan 0.000 0.559 26 A N 2.035 124.934 122.820 0.131 0.000 2.496 26 A HA 0.000 4.320 4.320 -0.000 0.000 0.278 26 A C 1.160 178.775 177.584 0.052 0.000 1.137 26 A CA 0.331 52.397 52.037 0.048 0.000 0.805 26 A CB -0.223 18.780 19.000 0.006 0.000 1.077 26 A HN 0.857 nan 8.150 nan 0.000 0.513 27 N N 1.547 120.264 118.700 0.029 0.000 1.895 27 N HA 0.096 4.836 4.740 -0.000 0.000 0.243 27 N C -0.666 174.838 175.510 -0.010 0.000 1.350 27 N CA 0.103 53.168 53.050 0.026 0.000 0.789 27 N CB 0.132 38.658 38.487 0.066 0.000 1.195 27 N HN 0.489 nan 8.380 nan 0.000 0.489 28 L N 0.851 122.057 121.223 -0.028 0.000 2.422 28 L HA 0.679 5.019 4.340 -0.000 0.000 0.264 28 L C -0.530 176.287 176.870 -0.089 0.000 0.984 28 L CA -0.698 54.114 54.840 -0.046 0.000 0.819 28 L CB 1.990 44.037 42.059 -0.019 0.000 1.330 28 L HN 0.091 nan 8.230 nan 0.000 0.410 29 R N 0.392 120.820 120.500 -0.120 0.000 3.682 29 R HA 0.195 4.535 4.340 -0.000 0.000 0.263 29 R C 0.237 176.492 176.300 -0.075 0.000 0.907 29 R CA -0.146 55.864 56.100 -0.151 0.000 0.758 29 R CB 0.101 30.214 30.300 -0.312 0.000 1.758 29 R HN 0.909 nan 8.270 nan 0.000 0.430 30 H N -0.555 118.521 119.070 0.009 0.000 1.452 30 H HA -0.315 4.241 4.556 0.000 0.000 0.090 30 H C 0.856 176.188 175.328 0.006 0.000 0.609 30 H CA 2.204 58.256 56.048 0.007 0.000 1.901 30 H CB -1.069 28.698 29.762 0.007 0.000 2.257 30 H HN 0.584 nan 8.280 nan 0.000 0.961 31 I N -3.995 116.682 120.570 0.178 0.000 3.580 31 I HA 0.544 4.714 4.170 -0.000 0.000 0.296 31 I C 0.105 176.256 176.117 0.057 0.000 1.146 31 I CA -1.233 60.119 61.300 0.087 0.000 1.051 31 I CB 1.832 39.874 38.000 0.069 0.000 1.364 31 I HN 0.444 nan 8.210 nan 0.000 0.482 32 L N 0.559 121.805 121.223 0.039 0.000 0.656 32 L HA -0.208 4.132 4.340 -0.000 0.000 0.356 32 L C -0.017 176.864 176.870 0.018 0.000 1.039 32 L CA 1.876 56.731 54.840 0.026 0.000 1.223 32 L CB -1.710 40.366 42.059 0.028 0.000 0.108 32 L HN 1.219 nan 8.230 nan 0.000 0.102 33 T N 1.155 115.716 114.554 0.012 0.000 1.309 33 T HA -0.111 4.239 4.350 -0.000 0.000 0.685 33 T C 0.542 175.244 174.700 0.004 0.000 0.967 33 T CA 0.969 63.072 62.100 0.006 0.000 3.630 33 T CB -0.399 68.471 68.868 0.003 0.000 2.070 33 T HN 0.650 nan 8.240 nan 0.000 0.393 34 K N 2.492 122.893 120.400 0.001 0.000 2.509 34 K HA 0.137 4.457 4.320 -0.000 0.000 0.205 34 K C 1.389 177.986 176.600 -0.005 0.000 1.336 34 K CA 0.538 56.825 56.287 -0.000 0.000 0.912 34 K CB -0.088 32.413 32.500 0.002 0.000 1.568 34 K HN 0.587 nan 8.250 nan 0.000 0.475 35 K N 1.272 121.669 120.400 -0.005 0.000 2.675 35 K HA 0.470 4.790 4.320 -0.000 0.000 0.213 35 K C 1.122 177.716 176.600 -0.011 0.000 1.074 35 K CA 0.201 56.484 56.287 -0.008 0.000 1.172 35 K CB 0.835 33.332 32.500 -0.006 0.000 0.927 35 K HN 0.081 nan 8.250 nan 0.000 0.471 36 A N 0.730 123.543 122.820 -0.012 0.000 1.844 36 A HA 0.038 4.358 4.320 -0.000 0.000 0.212 36 A C 1.483 179.052 177.584 -0.026 0.000 1.221 36 A CA 1.574 53.602 52.037 -0.014 0.000 0.607 36 A CB -0.667 18.326 19.000 -0.011 0.000 0.878 36 A HN 0.398 nan 8.150 nan 0.000 0.451 37 T N -0.763 113.773 114.554 -0.030 0.000 13.157 37 T HA -0.359 3.991 4.350 -0.000 0.000 0.419 37 T C 1.488 176.144 174.700 -0.074 0.000 1.441 37 T CA 2.423 64.496 62.100 -0.046 0.000 2.364 37 T CB -1.250 67.593 68.868 -0.043 0.000 2.813 37 T HN 0.455 nan 8.240 nan 0.000 0.644 38 K N 1.408 121.760 120.400 -0.080 0.000 2.242 38 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 38 K C 2.305 178.817 176.600 -0.147 0.000 1.045 38 K CA 1.541 57.751 56.287 -0.128 0.000 0.930 38 K CB -0.104 32.351 32.500 -0.076 0.000 0.726 38 K HN 0.338 nan 8.250 nan 0.000 0.462 39 R N 0.270 120.733 120.500 -0.061 0.000 2.064 39 R HA 0.060 4.400 4.340 -0.000 0.000 0.221 39 R C 1.959 178.243 176.300 -0.026 0.000 1.136 39 R CA 1.262 57.358 56.100 -0.006 0.000 0.980 39 R CB -0.328 29.974 30.300 0.004 0.000 0.876 39 R HN 0.187 nan 8.270 nan 0.000 0.437 40 K N 0.531 120.906 120.400 -0.041 0.000 2.147 40 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 40 K C 2.027 178.596 176.600 -0.052 0.000 1.049 40 K CA 1.149 57.415 56.287 -0.034 0.000 0.936 40 K CB -0.172 32.310 32.500 -0.029 0.000 0.722 40 K HN 0.021 nan 8.250 nan 0.000 0.446 41 R N 0.798 121.232 120.500 -0.110 0.000 2.241 41 R HA -0.099 4.241 4.340 -0.000 0.000 0.224 41 R C 0.186 176.404 176.300 -0.136 0.000 1.101 41 R CA 0.879 56.895 56.100 -0.140 0.000 0.995 41 R CB 0.021 30.197 30.300 -0.207 0.000 0.870 41 R HN 0.236 nan 8.270 nan 0.000 0.463 42 H N 0.632 119.664 119.070 -0.063 0.000 2.923 42 H HA 0.195 4.751 4.556 -0.000 0.000 0.251 42 H C -1.011 174.250 175.328 -0.112 0.000 1.741 42 H CA -0.113 55.878 56.048 -0.095 0.000 1.387 42 H CB -0.103 29.576 29.762 -0.140 0.000 1.740 42 H HN -0.001 nan 8.280 nan 0.000 0.544 43 L N 1.894 123.164 121.223 0.078 0.000 2.401 43 L HA 0.551 4.891 4.340 -0.000 0.000 0.266 43 L C -0.124 176.811 176.870 0.109 0.000 0.991 43 L CA -0.440 54.459 54.840 0.099 0.000 0.818 43 L CB 1.997 44.091 42.059 0.059 0.000 1.321 43 L HN 0.440 nan 8.230 nan 0.000 0.413 44 R N 1.604 122.190 120.500 0.144 0.000 3.343 44 R HA 0.269 4.609 4.340 -0.000 0.000 0.282 44 R C -2.879 173.423 176.300 0.003 0.000 0.974 44 R CA -1.112 55.027 56.100 0.065 0.000 0.857 44 R CB 1.235 31.573 30.300 0.063 0.000 1.322 44 R HN 0.277 nan 8.270 nan 0.000 0.537 45 P HA 0.156 nan 4.420 nan 0.000 0.280 45 P C -1.271 175.869 177.300 -0.267 0.000 1.300 45 P CA -0.378 62.600 63.100 -0.204 0.000 0.785 45 P CB 0.881 32.508 31.700 -0.122 0.000 0.874 46 K N 3.726 123.794 120.400 -0.553 0.000 2.202 46 K HA 0.543 4.863 4.320 -0.000 0.000 0.264 46 K C 0.352 176.763 176.600 -0.315 0.000 1.010 46 K CA -0.321 55.712 56.287 -0.424 0.000 0.940 46 K CB 0.282 32.418 32.500 -0.608 0.000 0.983 46 K HN 0.386 nan 8.250 nan 0.000 0.475 47 A N 2.543 125.298 122.820 -0.109 0.000 2.398 47 A HA 0.406 4.726 4.320 -0.000 0.000 0.264 47 A C -0.354 177.303 177.584 0.122 0.000 1.564 47 A CA 0.056 52.094 52.037 0.001 0.000 0.828 47 A CB -0.135 18.870 19.000 0.007 0.000 1.444 47 A HN 0.678 nan 8.150 nan 0.000 0.565 48 M N -0.625 119.076 119.600 0.169 0.000 2.311 48 M HA 0.477 4.957 4.480 -0.000 0.000 0.325 48 M C -0.078 176.316 176.300 0.157 0.000 1.061 48 M CA -0.797 54.656 55.300 0.254 0.000 0.957 48 M CB 1.072 33.886 32.600 0.356 0.000 1.646 48 M HN 0.553 nan 8.290 nan 0.000 0.434 49 V N 2.892 122.896 119.914 0.150 0.000 3.906 49 V HA 0.253 4.373 4.120 -0.000 0.000 0.265 49 V C 1.096 177.238 176.094 0.080 0.000 0.910 49 V CA 1.053 63.412 62.300 0.098 0.000 0.858 49 V CB 1.355 33.233 31.823 0.092 0.000 1.199 49 V HN 1.051 nan 8.190 nan 0.000 0.390 50 S N -0.335 115.399 115.700 0.057 0.000 2.537 50 S HA -0.114 4.356 4.470 -0.000 0.000 0.240 50 S C 1.509 176.134 174.600 0.041 0.000 0.981 50 S CA 1.093 59.319 58.200 0.042 0.000 0.948 50 S CB -0.466 62.752 63.200 0.030 0.000 0.759 50 S HN 0.660 nan 8.310 nan 0.000 0.531 51 K N 1.824 122.255 120.400 0.052 0.000 2.442 51 K HA 0.157 4.477 4.320 -0.000 0.000 0.198 51 K C 2.012 178.629 176.600 0.028 0.000 1.042 51 K CA 0.659 56.967 56.287 0.035 0.000 0.958 51 K CB -1.052 31.473 32.500 0.042 0.000 0.766 51 K HN 0.472 nan 8.250 nan 0.000 0.474 52 G N 0.908 109.749 108.800 0.069 0.000 2.562 52 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.223 52 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.223 52 G C 0.809 175.734 174.900 0.041 0.000 1.102 52 G CA 1.415 46.574 45.100 0.099 0.000 0.742 52 G HN 0.355 nan 8.290 nan 0.000 0.587 53 D N -0.361 120.048 120.400 0.015 0.000 2.311 53 D HA -0.016 4.624 4.640 -0.000 0.000 0.212 53 D C 2.220 178.495 176.300 -0.042 0.000 0.972 53 D CA 0.492 54.489 54.000 -0.005 0.000 0.887 53 D CB 0.065 40.862 40.800 -0.005 0.000 0.915 53 D HN 0.382 nan 8.370 nan 0.000 0.497 54 L N -0.661 120.517 121.223 -0.075 0.000 2.356 54 L HA 0.236 4.576 4.340 -0.000 0.000 0.193 54 L C 2.450 179.165 176.870 -0.259 0.000 1.087 54 L CA 0.693 55.454 54.840 -0.132 0.000 0.817 54 L CB -0.538 41.453 42.059 -0.114 0.000 1.035 54 L HN 0.030 nan 8.230 nan 0.000 0.482 55 G N 0.436 109.008 108.800 -0.380 0.000 2.516 55 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.221 55 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.221 55 G C 1.342 175.747 174.900 -0.825 0.000 1.107 55 G CA 1.489 46.096 45.100 -0.821 0.000 0.747 55 G HN 0.390 nan 8.290 nan 0.000 0.567 56 L N -2.361 118.630 121.223 -0.386 0.000 2.537 56 L HA 0.475 4.815 4.340 -0.000 0.000 0.224 56 L C 1.976 178.773 176.870 -0.122 0.000 1.065 56 L CA 0.324 55.044 54.840 -0.199 0.000 0.860 56 L CB -0.172 41.989 42.059 0.172 0.000 1.086 56 L HN -0.133 nan 8.230 nan 0.000 0.482 57 V N 1.682 121.527 119.914 -0.116 0.000 3.541 57 V HA 0.048 4.168 4.120 -0.000 0.000 0.272 57 V C 1.662 177.703 176.094 -0.088 0.000 1.215 57 V CA 1.605 63.859 62.300 -0.077 0.000 1.176 57 V CB -0.439 31.347 31.823 -0.061 0.000 0.854 57 V HN 0.637 nan 8.190 nan 0.000 0.496 58 I N -2.634 117.856 120.570 -0.133 0.000 4.624 58 I HA 0.667 4.837 4.170 -0.000 0.000 0.327 58 I C 0.507 176.569 176.117 -0.091 0.000 1.295 58 I CA 0.216 61.449 61.300 -0.112 0.000 1.267 58 I CB 0.489 38.404 38.000 -0.141 0.000 1.249 58 I HN 0.125 nan 8.210 nan 0.000 0.440 59 A N -0.239 122.506 122.820 -0.126 0.000 2.488 59 A HA 0.675 4.995 4.320 -0.000 0.000 0.295 59 A C -0.555 176.999 177.584 -0.050 0.000 1.045 59 A CA -0.109 51.908 52.037 -0.033 0.000 0.703 59 A CB 1.534 20.546 19.000 0.019 0.000 1.271 59 A HN 0.340 nan 8.150 nan 0.000 0.400 60 C N 1.949 121.283 119.300 0.056 0.000 5.058 60 C HA 0.306 4.766 4.460 -0.000 0.000 0.489 60 C C -0.231 174.797 174.990 0.063 0.000 1.154 60 C CA 0.103 59.146 59.018 0.040 0.000 2.465 60 C CB -1.261 26.511 27.740 0.053 0.000 3.200 60 C HN 0.923 nan 8.230 nan 0.000 0.444 61 L N 3.169 124.467 121.223 0.124 0.000 2.628 61 L HA 0.187 4.527 4.340 -0.000 0.000 0.292 61 L C -2.004 174.992 176.870 0.211 0.000 1.250 61 L CA -0.244 54.677 54.840 0.135 0.000 0.892 61 L CB -0.387 41.748 42.059 0.127 0.000 1.138 61 L HN 0.237 nan 8.230 nan 0.000 0.502 62 P HA -0.115 nan 4.420 nan 0.000 0.257 62 P C -0.407 177.098 177.300 0.342 0.000 1.153 62 P CA 0.674 63.874 63.100 0.167 0.000 0.762 62 P CB 0.196 31.956 31.700 0.101 0.000 0.743 63 Y N 3.337 123.674 120.300 0.061 0.000 2.380 63 Y HA 0.559 5.109 4.550 -0.000 0.000 0.255 63 Y C 1.426 177.353 175.900 0.045 0.000 1.051 63 Y CA 0.338 58.473 58.100 0.059 0.000 1.097 63 Y CB -0.792 37.718 38.460 0.083 0.000 1.034 63 Y HN 0.426 nan 8.280 nan 0.000 0.479 64 A N 0.000 122.972 122.820 0.253 0.000 2.254 64 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 64 A CA 0.000 52.118 52.037 0.135 0.000 0.836 64 A CB 0.000 19.062 19.000 0.104 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486