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 3kcr_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKGKATVAFA REARTEVRKV IWPTRKPTKD EYLAVAKVTA LGISLLGIIG DATA SEQUENCE YIIHVPATYI KGILK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.673 174.700 -0.044 0.000 1.109 2 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 2 T CB 0.000 68.857 68.868 -0.019 0.000 0.612 3 K N 1.583 121.968 120.400 -0.026 0.000 2.152 3 K HA 0.046 4.366 4.320 0.000 0.000 0.206 3 K C 2.339 178.913 176.600 -0.044 0.000 1.048 3 K CA 1.755 58.028 56.287 -0.023 0.000 0.933 3 K CB -0.889 31.623 32.500 0.020 0.000 0.721 3 K HN 0.530 nan 8.250 nan 0.000 0.447 4 G N 1.109 109.888 108.800 -0.035 0.000 2.450 4 G HA2 -0.288 3.672 3.960 0.000 0.000 0.220 4 G HA3 -0.288 3.672 3.960 0.000 0.000 0.220 4 G C 1.406 176.264 174.900 -0.070 0.000 1.130 4 G CA 0.802 45.879 45.100 -0.039 0.000 0.760 4 G HN 0.296 nan 8.290 nan 0.000 0.557 5 K N 0.319 120.666 120.400 -0.087 0.000 2.103 5 K HA 0.160 4.480 4.320 0.000 0.000 0.204 5 K C 2.796 179.267 176.600 -0.215 0.000 1.052 5 K CA 0.938 57.154 56.287 -0.120 0.000 0.945 5 K CB -0.187 32.255 32.500 -0.098 0.000 0.722 5 K HN 0.217 nan 8.250 nan 0.000 0.443 6 A N 0.777 123.434 122.820 -0.272 0.000 1.873 6 A HA -0.139 4.181 4.320 0.000 0.000 0.215 6 A C 2.160 179.235 177.584 -0.848 0.000 1.186 6 A CA 2.158 53.847 52.037 -0.580 0.000 0.616 6 A CB -1.098 17.656 19.000 -0.410 0.000 0.823 6 A HN 0.572 nan 8.150 nan 0.000 0.442 7 T N -2.629 111.740 114.554 -0.308 0.000 2.821 7 T HA -0.109 4.241 4.350 0.000 0.000 0.267 7 T C 1.715 176.376 174.700 -0.065 0.000 1.046 7 T CA 1.365 63.435 62.100 -0.050 0.000 1.139 7 T CB -0.790 68.113 68.868 0.059 0.000 0.871 7 T HN 0.148 nan 8.240 nan 0.000 0.454 8 V N 1.677 121.523 119.914 -0.114 0.000 2.427 8 V HA 0.040 4.160 4.120 0.000 0.000 0.248 8 V C 2.978 179.013 176.094 -0.098 0.000 1.051 8 V CA 1.683 63.938 62.300 -0.077 0.000 1.048 8 V CB -1.180 30.605 31.823 -0.062 0.000 0.666 8 V HN 0.660 nan 8.190 nan 0.000 0.456 9 A N -0.382 122.309 122.820 -0.215 0.000 1.902 9 A HA -0.170 4.150 4.320 0.000 0.000 0.217 9 A C 1.969 179.496 177.584 -0.094 0.000 1.181 9 A CA 2.154 54.060 52.037 -0.218 0.000 0.623 9 A CB -0.767 18.012 19.000 -0.367 0.000 0.818 9 A HN 0.560 nan 8.150 nan 0.000 0.443 10 F N -0.082 119.863 119.950 -0.009 0.000 2.206 10 F HA 0.060 4.587 4.527 0.000 0.000 0.298 10 F C 2.698 178.493 175.800 -0.009 0.000 1.090 10 F CA 0.378 58.373 58.000 -0.009 0.000 1.323 10 F CB -0.934 38.062 39.000 -0.007 0.000 1.028 10 F HN 0.249 nan 8.300 nan 0.000 0.492 11 A N -0.397 122.517 122.820 0.157 0.000 2.167 11 A HA -0.049 4.271 4.320 0.000 0.000 0.214 11 A C 2.373 179.990 177.584 0.054 0.000 1.151 11 A CA 0.414 52.507 52.037 0.092 0.000 0.735 11 A CB -0.642 18.395 19.000 0.062 0.000 0.802 11 A HN 0.206 nan 8.150 nan 0.000 0.467 12 R N 0.174 120.698 120.500 0.041 0.000 2.080 12 R HA -0.190 4.150 4.340 0.000 0.000 0.236 12 R C 1.726 178.045 176.300 0.032 0.000 1.137 12 R CA 2.084 58.199 56.100 0.024 0.000 0.943 12 R CB -0.194 30.111 30.300 0.008 0.000 0.846 12 R HN 0.504 nan 8.270 nan 0.000 0.431 13 E N 0.010 120.245 120.200 0.059 0.000 2.047 13 E HA -0.082 4.268 4.350 0.000 0.000 0.191 13 E C 1.798 178.417 176.600 0.032 0.000 0.987 13 E CA 1.568 57.997 56.400 0.049 0.000 0.799 13 E CB -0.217 29.532 29.700 0.081 0.000 0.752 13 E HN 0.456 nan 8.360 nan 0.000 0.449 14 A N 0.934 123.781 122.820 0.043 0.000 1.930 14 A HA -0.148 4.172 4.320 0.000 0.000 0.217 14 A C 2.113 179.708 177.584 0.018 0.000 1.175 14 A CA 1.342 53.394 52.037 0.025 0.000 0.627 14 A CB -0.372 18.646 19.000 0.030 0.000 0.815 14 A HN 0.039 nan 8.150 nan 0.000 0.443 15 R N 0.472 120.985 120.500 0.022 0.000 2.092 15 R HA -0.129 4.211 4.340 0.000 0.000 0.231 15 R C 2.175 178.479 176.300 0.007 0.000 1.119 15 R CA 2.343 58.452 56.100 0.016 0.000 0.970 15 R CB -0.985 29.325 30.300 0.017 0.000 0.864 15 R HN 0.625 nan 8.270 nan 0.000 0.440 16 T N -1.696 112.857 114.554 -0.002 0.000 2.821 16 T HA -0.113 4.237 4.350 0.000 0.000 0.267 16 T C 1.740 176.421 174.700 -0.031 0.000 1.046 16 T CA 1.263 63.350 62.100 -0.021 0.000 1.139 16 T CB -0.219 68.630 68.868 -0.032 0.000 0.871 16 T HN 0.180 nan 8.240 nan 0.000 0.454 17 E N 1.056 121.245 120.200 -0.018 0.000 2.118 17 E HA -0.078 4.272 4.350 0.000 0.000 0.195 17 E C 2.002 178.600 176.600 -0.004 0.000 0.992 17 E CA 0.947 57.337 56.400 -0.017 0.000 0.804 17 E CB -0.714 28.981 29.700 -0.009 0.000 0.741 17 E HN 0.425 nan 8.360 nan 0.000 0.458 18 V N 0.303 120.221 119.914 0.007 0.000 3.041 18 V HA -0.071 4.049 4.120 0.000 0.000 0.260 18 V C 2.351 178.463 176.094 0.030 0.000 1.105 18 V CA 1.471 63.783 62.300 0.020 0.000 1.125 18 V CB -0.440 31.395 31.823 0.020 0.000 0.730 18 V HN 0.219 nan 8.190 nan 0.000 0.479 19 R N 0.289 120.800 120.500 0.017 0.000 2.193 19 R HA -0.099 4.241 4.340 0.000 0.000 0.213 19 R C 2.265 178.591 176.300 0.044 0.000 1.055 19 R CA 1.053 57.172 56.100 0.032 0.000 0.995 19 R CB -0.036 30.262 30.300 -0.002 0.000 0.893 19 R HN 0.425 nan 8.270 nan 0.000 0.459 20 K N -0.189 120.210 120.400 -0.002 0.000 2.155 20 K HA -0.060 4.260 4.320 0.000 0.000 0.203 20 K C 1.533 178.202 176.600 0.115 0.000 1.052 20 K CA 1.047 57.329 56.287 -0.008 0.000 0.948 20 K CB 0.199 32.666 32.500 -0.056 0.000 0.728 20 K HN 0.089 nan 8.250 nan 0.000 0.448 21 V N 0.553 120.523 119.914 0.094 0.000 3.660 21 V HA 0.119 4.239 4.120 0.000 0.000 0.276 21 V C 1.297 177.455 176.094 0.106 0.000 1.317 21 V CA 0.224 62.582 62.300 0.097 0.000 1.097 21 V CB 0.061 31.918 31.823 0.057 0.000 0.863 21 V HN 0.247 nan 8.190 nan 0.000 0.438 22 I N -1.259 119.384 120.570 0.122 0.000 2.876 22 I HA -0.072 4.098 4.170 0.000 0.000 0.264 22 I C 1.932 178.157 176.117 0.181 0.000 1.204 22 I CA 0.887 62.260 61.300 0.121 0.000 1.485 22 I CB -0.060 38.004 38.000 0.106 0.000 1.103 22 I HN 0.471 nan 8.210 nan 0.000 0.446 23 W N 3.123 124.425 121.300 0.002 0.000 2.358 23 W HA -0.106 4.554 4.660 -0.000 0.000 0.303 23 W C -0.930 175.590 176.519 0.002 0.000 1.208 23 W CA 1.225 58.570 57.345 0.001 0.000 1.274 23 W CB -0.881 28.578 29.460 -0.002 0.000 1.138 23 W HN 0.030 nan 8.180 nan 0.000 0.515 24 P HA 0.215 nan 4.420 nan 0.000 0.263 24 P C -0.053 177.244 177.300 -0.004 0.000 1.821 24 P CA 0.473 63.574 63.100 0.002 0.000 1.186 24 P CB 0.480 32.221 31.700 0.069 0.000 1.623 25 T N -0.405 114.149 114.554 0.000 0.000 3.105 25 T HA 0.178 4.528 4.350 0.000 0.000 0.253 25 T C 0.756 175.435 174.700 -0.036 0.000 1.047 25 T CA -0.131 61.966 62.100 -0.005 0.000 0.944 25 T CB 0.121 69.000 68.868 0.019 0.000 1.016 25 T HN 0.034 nan 8.240 nan 0.000 0.544 26 R N 0.734 121.181 120.500 -0.089 0.000 3.185 26 R HA -0.179 4.161 4.340 0.000 0.000 0.363 26 R C 0.476 176.691 176.300 -0.141 0.000 0.469 26 R CA 1.613 57.633 56.100 -0.134 0.000 1.474 26 R CB -1.607 28.640 30.300 -0.087 0.000 1.772 26 R HN 0.613 nan 8.270 nan 0.000 0.336 27 K N -0.884 119.474 120.400 -0.071 0.000 3.278 27 K HA -0.192 4.128 4.320 0.000 0.000 0.270 27 K C -2.317 174.274 176.600 -0.015 0.000 0.955 27 K CA 0.786 57.056 56.287 -0.028 0.000 0.723 27 K CB -1.708 30.788 32.500 -0.006 0.000 1.382 27 K HN 0.253 nan 8.250 nan 0.000 0.461 28 P HA -0.248 nan 4.420 nan 0.000 0.265 28 P C 1.379 178.673 177.300 -0.010 0.000 1.132 28 P CA 1.665 64.753 63.100 -0.020 0.000 0.752 28 P CB 0.636 32.332 31.700 -0.007 0.000 0.728 29 T N 2.184 116.718 114.554 -0.034 0.000 2.634 29 T HA -0.329 4.021 4.350 0.000 0.000 0.256 29 T C 0.905 175.614 174.700 0.014 0.000 1.131 29 T CA 2.247 64.323 62.100 -0.039 0.000 1.149 29 T CB -0.660 68.184 68.868 -0.040 0.000 0.849 29 T HN 0.692 nan 8.240 nan 0.000 0.457 30 K N -0.729 119.707 120.400 0.061 0.000 2.637 30 K HA 0.272 4.592 4.320 0.000 0.000 0.184 30 K C 0.305 176.961 176.600 0.093 0.000 1.200 30 K CA -0.060 56.330 56.287 0.171 0.000 1.122 30 K CB 0.668 33.306 32.500 0.231 0.000 0.926 30 K HN 0.140 nan 8.250 nan 0.000 0.535 31 D N 2.188 122.609 120.400 0.036 0.000 2.162 31 D HA -0.147 4.493 4.640 0.000 0.000 0.203 31 D C 1.491 177.786 176.300 -0.008 0.000 0.967 31 D CA 0.929 54.928 54.000 -0.002 0.000 0.840 31 D CB 0.364 41.160 40.800 -0.007 0.000 0.972 31 D HN 0.494 nan 8.370 nan 0.000 0.482 32 E N 0.340 120.554 120.200 0.024 0.000 2.021 32 E HA -0.247 4.103 4.350 0.000 0.000 0.200 32 E C 2.144 178.766 176.600 0.037 0.000 1.015 32 E CA 1.214 57.637 56.400 0.037 0.000 0.824 32 E CB -0.202 29.535 29.700 0.062 0.000 0.762 32 E HN 0.396 nan 8.360 nan 0.000 0.454 33 Y N 0.022 120.317 120.300 -0.008 0.000 2.365 33 Y HA -0.032 4.518 4.550 0.000 0.000 0.293 33 Y C 1.980 177.878 175.900 -0.003 0.000 1.119 33 Y CA 0.593 58.692 58.100 -0.002 0.000 1.203 33 Y CB -0.134 38.326 38.460 -0.000 0.000 1.026 33 Y HN 0.145 nan 8.280 nan 0.000 0.549 34 L N 1.405 122.286 121.223 -0.570 0.000 2.079 34 L HA -0.134 4.206 4.340 0.000 0.000 0.210 34 L C 2.523 179.228 176.870 -0.275 0.000 1.081 34 L CA 1.984 56.543 54.840 -0.468 0.000 0.752 34 L CB -1.209 40.707 42.059 -0.237 0.000 0.896 34 L HN 0.387 nan 8.230 nan 0.000 0.433 35 A N -1.370 121.351 122.820 -0.165 0.000 1.908 35 A HA -0.214 4.106 4.320 0.000 0.000 0.218 35 A C 2.450 179.975 177.584 -0.097 0.000 1.181 35 A CA 2.088 54.065 52.037 -0.101 0.000 0.627 35 A CB -1.264 17.704 19.000 -0.054 0.000 0.818 35 A HN 0.350 nan 8.150 nan 0.000 0.445 36 V N -0.359 119.493 119.914 -0.102 0.000 2.307 36 V HA -0.075 4.045 4.120 0.000 0.000 0.245 36 V C 2.722 178.755 176.094 -0.102 0.000 1.045 36 V CA 2.278 64.538 62.300 -0.067 0.000 1.024 36 V CB -0.808 31.010 31.823 -0.009 0.000 0.651 36 V HN 0.600 nan 8.190 nan 0.000 0.449 37 A N -0.373 122.321 122.820 -0.209 0.000 1.940 37 A HA -0.277 4.043 4.320 0.000 0.000 0.219 37 A C 2.344 179.848 177.584 -0.133 0.000 1.176 37 A CA 2.329 54.246 52.037 -0.199 0.000 0.631 37 A CB -0.650 18.123 19.000 -0.378 0.000 0.814 37 A HN 0.644 nan 8.150 nan 0.000 0.446 38 K N -0.793 119.528 120.400 -0.132 0.000 2.001 38 K HA -0.065 4.255 4.320 0.000 0.000 0.208 38 K C 1.835 178.398 176.600 -0.061 0.000 1.048 38 K CA 1.575 57.809 56.287 -0.088 0.000 0.932 38 K CB -0.306 32.145 32.500 -0.081 0.000 0.715 38 K HN 0.209 nan 8.250 nan 0.000 0.437 39 V N 1.335 121.216 119.914 -0.055 0.000 2.719 39 V HA -0.155 3.965 4.120 0.000 0.000 0.252 39 V C 2.114 178.190 176.094 -0.029 0.000 1.065 39 V CA 2.183 64.461 62.300 -0.037 0.000 1.086 39 V CB -0.267 31.538 31.823 -0.031 0.000 0.700 39 V HN 0.712 nan 8.190 nan 0.000 0.467 40 T N -1.457 113.078 114.554 -0.031 0.000 2.737 40 T HA -0.073 4.277 4.350 0.000 0.000 0.265 40 T C 1.899 176.587 174.700 -0.020 0.000 1.038 40 T CA 1.440 63.528 62.100 -0.020 0.000 1.144 40 T CB -0.632 68.228 68.868 -0.012 0.000 0.866 40 T HN 0.506 nan 8.240 nan 0.000 0.434 41 A N 0.873 123.675 122.820 -0.029 0.000 2.067 41 A HA 0.335 4.655 4.320 0.000 0.000 0.217 41 A C 2.243 179.810 177.584 -0.027 0.000 1.156 41 A CA 0.773 52.794 52.037 -0.026 0.000 0.683 41 A CB -0.744 18.236 19.000 -0.033 0.000 0.808 41 A HN 0.429 nan 8.150 nan 0.000 0.455 42 L N 0.117 121.322 121.223 -0.030 0.000 2.083 42 L HA -0.055 4.285 4.340 0.000 0.000 0.209 42 L C 2.290 179.148 176.870 -0.021 0.000 1.083 42 L CA 2.221 57.045 54.840 -0.027 0.000 0.752 42 L CB -0.808 41.235 42.059 -0.028 0.000 0.899 42 L HN 0.298 nan 8.230 nan 0.000 0.433 43 G N -0.830 107.960 108.800 -0.017 0.000 2.396 43 G HA2 -0.154 3.806 3.960 0.000 0.000 0.214 43 G HA3 -0.154 3.806 3.960 0.000 0.000 0.214 43 G C 1.615 176.511 174.900 -0.008 0.000 1.166 43 G CA 0.759 45.852 45.100 -0.010 0.000 0.793 43 G HN 0.432 nan 8.290 nan 0.000 0.533 44 I N 0.939 121.504 120.570 -0.008 0.000 2.361 44 I HA -0.163 4.007 4.170 0.000 0.000 0.251 44 I C 2.964 179.075 176.117 -0.010 0.000 1.133 44 I CA 1.010 62.306 61.300 -0.006 0.000 1.413 44 I CB -0.075 37.921 38.000 -0.006 0.000 1.073 44 I HN 0.221 nan 8.210 nan 0.000 0.424 45 S N 0.921 116.610 115.700 -0.018 0.000 2.356 45 S HA -0.186 4.284 4.470 0.000 0.000 0.223 45 S C 1.989 176.576 174.600 -0.022 0.000 1.032 45 S CA 1.387 59.571 58.200 -0.027 0.000 1.005 45 S CB -0.271 62.907 63.200 -0.035 0.000 0.867 45 S HN 0.330 nan 8.310 nan 0.000 0.449 46 L N 1.180 122.395 121.223 -0.014 0.000 2.046 46 L HA 0.058 4.398 4.340 0.000 0.000 0.208 46 L C 1.962 178.836 176.870 0.005 0.000 1.077 46 L CA 1.634 56.471 54.840 -0.006 0.000 0.747 46 L CB -0.794 41.263 42.059 -0.005 0.000 0.896 46 L HN 0.294 nan 8.230 nan 0.000 0.432 47 L N -0.382 120.846 121.223 0.008 0.000 2.093 47 L HA -0.005 4.335 4.340 0.000 0.000 0.208 47 L C 2.498 179.385 176.870 0.028 0.000 1.085 47 L CA 1.845 56.696 54.840 0.018 0.000 0.755 47 L CB -1.647 40.421 42.059 0.015 0.000 0.904 47 L HN 0.357 nan 8.230 nan 0.000 0.435 48 G N -1.107 107.705 108.800 0.020 0.000 2.394 48 G HA2 -0.196 3.764 3.960 0.000 0.000 0.215 48 G HA3 -0.196 3.764 3.960 0.000 0.000 0.215 48 G C 1.750 176.682 174.900 0.054 0.000 1.165 48 G CA 0.553 45.672 45.100 0.032 0.000 0.784 48 G HN 0.346 nan 8.290 nan 0.000 0.535 49 I N 0.259 120.839 120.570 0.017 0.000 2.315 49 I HA -0.023 4.147 4.170 0.000 0.000 0.248 49 I C 2.487 178.654 176.117 0.084 0.000 1.117 49 I CA 0.724 62.033 61.300 0.015 0.000 1.404 49 I CB 0.032 38.001 38.000 -0.052 0.000 1.071 49 I HN 0.190 nan 8.210 nan 0.000 0.419 50 I N 0.234 120.841 120.570 0.061 0.000 2.315 50 I HA -0.193 3.977 4.170 0.000 0.000 0.248 50 I C 2.258 178.430 176.117 0.090 0.000 1.117 50 I CA 1.510 62.850 61.300 0.067 0.000 1.404 50 I CB -0.374 37.651 38.000 0.041 0.000 1.071 50 I HN 0.270 nan 8.210 nan 0.000 0.419 51 G N -0.591 108.269 108.800 0.100 0.000 2.471 51 G HA2 -0.326 3.634 3.960 0.000 0.000 0.219 51 G HA3 -0.326 3.634 3.960 0.000 0.000 0.219 51 G C 1.478 176.481 174.900 0.172 0.000 1.125 51 G CA 0.654 45.827 45.100 0.121 0.000 0.775 51 G HN 0.491 nan 8.290 nan 0.000 0.548 52 Y N 0.520 120.841 120.300 0.034 0.000 2.269 52 Y HA 0.200 4.750 4.550 0.000 0.000 0.294 52 Y C 2.373 178.294 175.900 0.035 0.000 1.120 52 Y CA 0.900 59.018 58.100 0.031 0.000 1.159 52 Y CB -0.094 38.369 38.460 0.004 0.000 1.024 52 Y HN 0.138 nan 8.280 nan 0.000 0.532 53 I N -0.143 120.585 120.570 0.264 0.000 2.286 53 I HA -0.281 3.889 4.170 0.000 0.000 0.248 53 I C 2.314 178.456 176.117 0.042 0.000 1.115 53 I CA 1.539 62.927 61.300 0.147 0.000 1.392 53 I CB -0.165 37.912 38.000 0.128 0.000 1.065 53 I HN 0.456 nan 8.210 nan 0.000 0.418 54 I N -0.447 120.153 120.570 0.051 0.000 2.235 54 I HA -0.309 3.861 4.170 0.000 0.000 0.241 54 I C 2.588 178.708 176.117 0.006 0.000 1.085 54 I CA 1.313 62.626 61.300 0.021 0.000 1.378 54 I CB -0.445 37.570 38.000 0.026 0.000 1.076 54 I HN 0.291 nan 8.210 nan 0.000 0.415 55 H N -0.007 119.028 119.070 -0.058 0.000 2.363 55 H HA -0.117 4.439 4.556 0.000 0.000 0.301 55 H C 2.233 177.491 175.328 -0.117 0.000 1.074 55 H CA 2.013 58.020 56.048 -0.068 0.000 1.354 55 H CB -0.064 29.671 29.762 -0.045 0.000 1.397 55 H HN 0.343 nan 8.280 nan 0.000 0.516 56 V N 1.466 121.331 119.914 -0.082 0.000 2.221 56 V HA -0.107 4.013 4.120 0.000 0.000 0.240 56 V C -0.795 175.235 176.094 -0.107 0.000 1.041 56 V CA 1.718 63.907 62.300 -0.185 0.000 0.991 56 V CB -1.168 30.354 31.823 -0.502 0.000 0.634 56 V HN 0.278 nan 8.190 nan 0.000 0.450 57 P HA -0.274 nan 4.420 nan 0.000 0.222 57 P C 1.583 178.896 177.300 0.022 0.000 1.154 57 P CA 2.690 65.746 63.100 -0.073 0.000 0.874 57 P CB -0.423 31.219 31.700 -0.096 0.000 0.787 58 A N -1.172 121.636 122.820 -0.019 0.000 2.067 58 A HA -0.124 4.196 4.320 0.000 0.000 0.219 58 A C 2.001 179.571 177.584 -0.024 0.000 1.158 58 A CA 2.078 54.092 52.037 -0.039 0.000 0.661 58 A CB -1.505 17.422 19.000 -0.121 0.000 0.801 58 A HN 0.388 nan 8.150 nan 0.000 0.452 59 T N -5.360 109.209 114.554 0.024 0.000 3.086 59 T HA 0.119 4.469 4.350 0.000 0.000 0.250 59 T C 1.486 176.252 174.700 0.110 0.000 1.074 59 T CA 0.316 62.447 62.100 0.053 0.000 0.988 59 T CB -0.479 68.443 68.868 0.090 0.000 0.988 59 T HN 0.410 nan 8.240 nan 0.000 0.530 60 Y N 1.019 121.298 120.300 -0.034 0.000 2.200 60 Y HA 0.095 4.645 4.550 0.000 0.000 0.290 60 Y C 2.157 178.042 175.900 -0.025 0.000 1.137 60 Y CA 1.082 59.165 58.100 -0.028 0.000 1.163 60 Y CB 0.008 38.449 38.460 -0.032 0.000 0.988 60 Y HN 0.228 nan 8.280 nan 0.000 0.518 61 I N 0.042 120.674 120.570 0.103 0.000 2.286 61 I HA -0.262 3.908 4.170 0.000 0.000 0.245 61 I C 2.401 178.513 176.117 -0.008 0.000 1.104 61 I CA 1.339 62.658 61.300 0.032 0.000 1.397 61 I CB -0.213 37.806 38.000 0.032 0.000 1.072 61 I HN 0.091 nan 8.210 nan 0.000 0.417 62 K N 0.544 120.938 120.400 -0.010 0.000 2.360 62 K HA -0.117 4.203 4.320 0.000 0.000 0.201 62 K C 1.722 178.304 176.600 -0.030 0.000 1.046 62 K CA 1.321 57.595 56.287 -0.022 0.000 0.945 62 K CB -0.131 32.354 32.500 -0.024 0.000 0.750 62 K HN 0.504 nan 8.250 nan 0.000 0.464 63 G N 0.578 109.350 108.800 -0.047 0.000 2.545 63 G HA2 -0.069 3.891 3.960 0.000 0.000 0.212 63 G HA3 -0.069 3.891 3.960 0.000 0.000 0.212 63 G C 1.259 176.098 174.900 -0.101 0.000 1.144 63 G CA -0.114 44.940 45.100 -0.077 0.000 0.813 63 G HN 0.304 nan 8.290 nan 0.000 0.531 64 I N -0.404 120.099 120.570 -0.110 0.000 3.419 64 I HA 0.356 4.526 4.170 0.000 0.000 0.286 64 I C 0.021 176.100 176.117 -0.064 0.000 1.268 64 I CA 0.268 61.502 61.300 -0.111 0.000 1.414 64 I CB 0.575 38.502 38.000 -0.121 0.000 1.074 64 I HN 0.049 nan 8.210 nan 0.000 0.457 65 L N 1.173 122.367 121.223 -0.048 0.000 2.440 65 L HA 0.306 4.646 4.340 0.000 0.000 0.261 65 L C -0.111 176.742 176.870 -0.029 0.000 1.382 65 L CA -0.343 54.477 54.840 -0.033 0.000 0.871 65 L CB 0.265 42.310 42.059 -0.024 0.000 1.052 65 L HN -0.102 nan 8.230 nan 0.000 0.509 66 K N 0.000 120.382 120.400 -0.030 0.000 0.000 66 K HA 0.000 4.320 4.320 0.000 0.000 0.000 66 K CA 0.000 56.272 56.287 -0.024 0.000 0.000 66 K CB 0.000 32.486 32.500 -0.024 0.000 0.000 66 K HN 0.000 nan 8.250 nan 0.000 0.000