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 2zcc_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV L 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.223 176.300 -0.128 0.000 0.000 1 M CA 0.000 55.247 55.300 -0.088 0.000 0.000 1 M CB 0.000 32.552 32.600 -0.081 0.000 0.000 2 Q N 5.768 125.463 119.800 -0.175 0.000 2.337 2 Q HA 0.871 5.209 4.340 -0.003 0.000 0.266 2 Q C -1.591 174.145 176.000 -0.441 0.000 1.023 2 Q CA -0.766 54.866 55.803 -0.286 0.000 0.829 2 Q CB 2.053 30.620 28.738 -0.284 0.000 1.306 2 Q HN 0.785 nan 8.270 nan 0.000 0.449 3 I N -1.012 119.248 120.570 -0.517 0.000 3.042 3 I HA 0.654 4.822 4.170 -0.003 0.000 0.310 3 I C -1.458 174.246 176.117 -0.687 0.000 1.117 3 I CA -1.263 59.702 61.300 -0.558 0.000 1.003 3 I CB 1.978 39.809 38.000 -0.282 0.000 1.228 3 I HN 0.481 nan 8.210 nan 0.000 0.443 4 F N 2.271 122.188 119.950 -0.054 0.000 2.508 4 F HA 0.738 5.263 4.527 -0.002 0.000 0.325 4 F C -0.359 175.395 175.800 -0.078 0.000 1.090 4 F CA -1.097 56.870 58.000 -0.055 0.000 0.945 4 F CB 2.227 41.197 39.000 -0.049 0.000 1.156 4 F HN 0.104 nan 8.300 nan 0.000 0.463 5 V N 2.761 122.740 119.914 0.109 0.000 2.483 5 V HA 0.361 4.480 4.120 -0.003 0.000 0.297 5 V C -0.541 175.566 176.094 0.022 0.000 1.027 5 V CA -1.199 61.115 62.300 0.023 0.000 0.855 5 V CB 1.800 33.629 31.823 0.011 0.000 0.995 5 V HN 0.648 nan 8.190 nan 0.000 0.424 6 K N 2.898 123.280 120.400 -0.029 0.000 2.185 6 K HA 0.546 4.864 4.320 -0.003 0.000 0.269 6 K C 0.461 177.108 176.600 0.079 0.000 0.987 6 K CA -0.447 55.855 56.287 0.025 0.000 0.865 6 K CB 1.890 34.408 32.500 0.029 0.000 1.090 6 K HN 0.881 nan 8.250 nan 0.000 0.450 7 T N -0.655 113.939 114.554 0.066 0.000 2.732 7 T HA 0.144 4.492 4.350 -0.003 0.000 0.287 7 T C 1.567 176.311 174.700 0.073 0.000 0.993 7 T CA -0.578 61.559 62.100 0.061 0.000 0.966 7 T CB 0.394 69.286 68.868 0.040 0.000 1.047 7 T HN 0.473 nan 8.240 nan 0.000 0.527 8 L N 0.708 121.963 121.223 0.052 0.000 2.187 8 L HA -0.054 4.284 4.340 -0.003 0.000 0.213 8 L C 2.948 179.837 176.870 0.033 0.000 1.100 8 L CA 1.711 56.575 54.840 0.041 0.000 0.765 8 L CB -0.876 41.198 42.059 0.025 0.000 0.904 8 L HN 1.006 nan 8.230 nan 0.000 0.437 9 T N -4.322 110.251 114.554 0.032 0.000 3.129 9 T HA 0.226 4.575 4.350 -0.003 0.000 0.251 9 T C 1.420 176.137 174.700 0.029 0.000 1.117 9 T CA 0.472 62.586 62.100 0.024 0.000 1.034 9 T CB 0.564 69.443 68.868 0.019 0.000 0.968 9 T HN 0.461 nan 8.240 nan 0.000 0.526 10 G N 1.386 110.214 108.800 0.046 0.000 2.175 10 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.244 10 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.244 10 G C -0.036 174.887 174.900 0.037 0.000 0.982 10 G CA 0.098 45.230 45.100 0.053 0.000 0.641 10 G HN 0.828 nan 8.290 nan 0.000 0.527 11 K N 1.329 121.748 120.400 0.032 0.000 2.412 11 K HA 0.415 4.733 4.320 -0.003 0.000 0.281 11 K C -0.071 176.546 176.600 0.028 0.000 1.027 11 K CA 0.332 56.634 56.287 0.024 0.000 0.989 11 K CB 0.199 32.713 32.500 0.023 0.000 0.935 11 K HN 0.071 nan 8.250 nan 0.000 0.475 12 T N 5.462 120.028 114.554 0.021 0.000 2.771 12 T HA 0.352 4.700 4.350 -0.003 0.000 0.291 12 T C 0.042 174.781 174.700 0.065 0.000 0.954 12 T CA -0.427 61.693 62.100 0.035 0.000 1.045 12 T CB 0.324 69.189 68.868 -0.004 0.000 0.917 12 T HN 0.431 nan 8.240 nan 0.000 0.484 13 I N 2.941 123.563 120.570 0.087 0.000 2.378 13 I HA 0.294 4.462 4.170 -0.003 0.000 0.291 13 I C 0.323 176.516 176.117 0.127 0.000 0.992 13 I CA -0.670 60.678 61.300 0.080 0.000 1.154 13 I CB 1.746 39.773 38.000 0.045 0.000 1.315 13 I HN 0.482 nan 8.210 nan 0.000 0.448 14 T N 7.427 122.049 114.554 0.114 0.000 2.767 14 T HA 0.637 4.985 4.350 -0.003 0.000 0.284 14 T C -0.250 174.435 174.700 -0.026 0.000 0.973 14 T CA -0.402 61.747 62.100 0.083 0.000 0.996 14 T CB 0.836 69.789 68.868 0.142 0.000 0.927 14 T HN 0.278 nan 8.240 nan 0.000 0.456 15 L N 2.379 123.535 121.223 -0.111 0.000 2.381 15 L HA 0.616 4.955 4.340 -0.003 0.000 0.268 15 L C -0.254 176.537 176.870 -0.132 0.000 0.997 15 L CA -1.180 53.600 54.840 -0.098 0.000 0.818 15 L CB 2.218 44.226 42.059 -0.085 0.000 1.310 15 L HN 0.430 nan 8.230 nan 0.000 0.416 16 E N 2.305 122.450 120.200 -0.091 0.000 2.146 16 E HA 0.559 4.907 4.350 -0.003 0.000 0.282 16 E C -0.995 175.558 176.600 -0.078 0.000 0.989 16 E CA -0.442 55.906 56.400 -0.088 0.000 0.799 16 E CB 1.393 31.057 29.700 -0.061 0.000 1.088 16 E HN 0.381 nan 8.360 nan 0.000 0.397 17 V N 0.428 120.289 119.914 -0.088 0.000 3.105 17 V HA 0.702 4.821 4.120 -0.003 0.000 0.311 17 V C -0.487 175.568 176.094 -0.066 0.000 1.287 17 V CA -0.925 61.331 62.300 -0.073 0.000 1.066 17 V CB 1.884 33.657 31.823 -0.085 0.000 1.105 17 V HN 0.633 nan 8.190 nan 0.000 0.462 18 E N 0.061 120.227 120.200 -0.056 0.000 2.336 18 E HA 0.451 4.799 4.350 -0.003 0.000 0.267 18 E C -2.363 174.208 176.600 -0.049 0.000 0.906 18 E CA -1.859 54.512 56.400 -0.048 0.000 0.781 18 E CB 2.648 32.326 29.700 -0.037 0.000 1.261 18 E HN 0.480 nan 8.360 nan 0.000 0.436 19 P HA -0.220 nan 4.420 nan 0.000 0.216 19 P C 1.253 178.531 177.300 -0.037 0.000 1.150 19 P CA 1.514 64.587 63.100 -0.044 0.000 0.843 19 P CB 0.166 31.843 31.700 -0.038 0.000 0.787 20 S N -2.443 113.238 115.700 -0.032 0.000 2.562 20 S HA -0.019 4.450 4.470 -0.003 0.000 0.221 20 S C 0.741 175.328 174.600 -0.022 0.000 0.975 20 S CA -0.033 58.151 58.200 -0.027 0.000 0.918 20 S CB -0.974 62.212 63.200 -0.024 0.000 0.772 20 S HN 0.004 nan 8.310 nan 0.000 0.531 21 D N 3.662 124.047 120.400 -0.024 0.000 2.488 21 D HA 0.107 4.745 4.640 -0.003 0.000 0.238 21 D C 0.628 176.926 176.300 -0.004 0.000 1.138 21 D CA 0.750 54.739 54.000 -0.018 0.000 0.873 21 D CB 1.310 42.093 40.800 -0.027 0.000 1.183 21 D HN 0.567 nan 8.370 nan 0.000 0.458 22 T N -0.238 114.318 114.554 0.003 0.000 2.849 22 T HA 0.180 4.528 4.350 -0.003 0.000 0.284 22 T C 1.865 176.583 174.700 0.030 0.000 1.004 22 T CA -0.946 61.167 62.100 0.022 0.000 1.021 22 T CB 0.961 69.840 68.868 0.018 0.000 1.013 22 T HN 0.141 nan 8.240 nan 0.000 0.527 23 I N 0.500 121.106 120.570 0.060 0.000 2.361 23 I HA -0.106 4.063 4.170 -0.003 0.000 0.251 23 I C 2.510 178.642 176.117 0.025 0.000 1.133 23 I CA 1.401 62.730 61.300 0.048 0.000 1.413 23 I CB -1.311 36.734 38.000 0.075 0.000 1.073 23 I HN 0.924 nan 8.210 nan 0.000 0.424 24 E N 1.074 121.290 120.200 0.027 0.000 2.077 24 E HA -0.246 4.103 4.350 -0.003 0.000 0.193 24 E C 1.861 178.466 176.600 0.008 0.000 0.989 24 E CA 1.339 57.749 56.400 0.016 0.000 0.800 24 E CB 0.126 29.836 29.700 0.016 0.000 0.746 24 E HN 0.417 nan 8.360 nan 0.000 0.452 25 N N 0.121 118.824 118.700 0.005 0.000 2.120 25 N HA -0.144 4.595 4.740 -0.003 0.000 0.188 25 N C 1.857 177.363 175.510 -0.007 0.000 1.024 25 N CA 1.221 54.270 53.050 -0.003 0.000 0.852 25 N CB -0.413 38.069 38.487 -0.007 0.000 1.003 25 N HN 0.057 nan 8.380 nan 0.000 0.424 26 V N 1.530 121.439 119.914 -0.009 0.000 2.343 26 V HA -0.203 3.916 4.120 -0.003 0.000 0.247 26 V C 2.109 178.197 176.094 -0.010 0.000 1.051 26 V CA 1.491 63.782 62.300 -0.016 0.000 1.036 26 V CB -0.384 31.426 31.823 -0.022 0.000 0.654 26 V HN 0.325 nan 8.190 nan 0.000 0.451 27 K N 0.218 120.616 120.400 -0.003 0.000 2.152 27 K HA -0.142 4.177 4.320 -0.003 0.000 0.206 27 K C 2.265 178.866 176.600 0.000 0.000 1.048 27 K CA 1.428 57.715 56.287 0.001 0.000 0.933 27 K CB -0.379 32.124 32.500 0.005 0.000 0.721 27 K HN 0.497 nan 8.250 nan 0.000 0.447 28 A N 1.840 124.659 122.820 -0.001 0.000 1.930 28 A HA -0.174 4.144 4.320 -0.003 0.000 0.217 28 A C 1.843 179.425 177.584 -0.003 0.000 1.175 28 A CA 1.389 53.425 52.037 -0.001 0.000 0.627 28 A CB -0.209 18.790 19.000 -0.002 0.000 0.815 28 A HN 0.189 nan 8.150 nan 0.000 0.443 29 K N -0.424 119.972 120.400 -0.007 0.000 2.097 29 K HA 0.002 4.320 4.320 -0.003 0.000 0.205 29 K C 1.713 178.310 176.600 -0.005 0.000 1.050 29 K CA 1.363 57.645 56.287 -0.009 0.000 0.938 29 K CB -0.319 32.171 32.500 -0.017 0.000 0.718 29 K HN 0.518 nan 8.250 nan 0.000 0.442 30 I N 1.259 121.827 120.570 -0.003 0.000 2.315 30 I HA -0.294 3.874 4.170 -0.003 0.000 0.248 30 I C 2.820 178.940 176.117 0.004 0.000 1.117 30 I CA 1.180 62.481 61.300 0.002 0.000 1.404 30 I CB -0.198 37.805 38.000 0.004 0.000 1.071 30 I HN 0.272 nan 8.210 nan 0.000 0.419 31 Q N 0.948 120.750 119.800 0.003 0.000 2.084 31 Q HA -0.252 4.087 4.340 -0.003 0.000 0.202 31 Q C 1.646 177.648 176.000 0.004 0.000 0.978 31 Q CA 1.901 57.707 55.803 0.004 0.000 0.844 31 Q CB 0.058 28.799 28.738 0.004 0.000 0.898 31 Q HN 0.422 nan 8.270 nan 0.000 0.426 32 D N 0.183 120.584 120.400 0.002 0.000 2.144 32 D HA -0.138 4.500 4.640 -0.003 0.000 0.199 32 D C 1.762 178.064 176.300 0.003 0.000 0.984 32 D CA 0.977 54.978 54.000 0.001 0.000 0.834 32 D CB 0.042 40.842 40.800 -0.001 0.000 0.955 32 D HN 0.198 nan 8.370 nan 0.000 0.465 33 K N 0.331 120.733 120.400 0.004 0.000 2.031 33 K HA -0.024 4.294 4.320 -0.003 0.000 0.205 33 K C 1.517 178.123 176.600 0.009 0.000 1.049 33 K CA 0.858 57.149 56.287 0.007 0.000 0.939 33 K CB 0.200 32.705 32.500 0.009 0.000 0.717 33 K HN 0.147 nan 8.250 nan 0.000 0.438 34 E N -1.208 118.998 120.200 0.009 0.000 2.539 34 E HA 0.109 4.457 4.350 -0.003 0.000 0.215 34 E C 0.775 177.380 176.600 0.009 0.000 0.965 34 E CA 0.408 56.815 56.400 0.011 0.000 1.019 34 E CB 1.093 30.801 29.700 0.014 0.000 1.059 34 E HN 0.425 nan 8.360 nan 0.000 0.496 35 G N 2.196 111.001 108.800 0.007 0.000 2.148 35 G HA2 -0.288 3.671 3.960 -0.003 0.000 0.254 35 G HA3 -0.288 3.671 3.960 -0.003 0.000 0.254 35 G C 0.322 175.226 174.900 0.007 0.000 0.981 35 G CA 0.250 45.354 45.100 0.007 0.000 0.670 35 G HN 0.265 nan 8.290 nan 0.000 0.528 36 I N 1.851 122.426 120.570 0.009 0.000 2.379 36 I HA 0.236 4.405 4.170 -0.003 0.000 0.290 36 I C -1.847 174.275 176.117 0.008 0.000 1.063 36 I CA -2.142 59.164 61.300 0.009 0.000 1.351 36 I CB 1.070 39.077 38.000 0.012 0.000 1.410 36 I HN -0.132 nan 8.210 nan 0.000 0.505 37 P HA 0.058 nan 4.420 nan 0.000 0.265 37 P C -2.028 175.276 177.300 0.008 0.000 1.193 37 P CA -0.887 62.217 63.100 0.007 0.000 0.765 37 P CB 0.223 31.927 31.700 0.006 0.000 0.823 38 P HA -0.213 nan 4.420 nan 0.000 0.216 38 P C 0.895 178.200 177.300 0.009 0.000 1.150 38 P CA 1.548 64.653 63.100 0.008 0.000 0.843 38 P CB -0.209 31.496 31.700 0.007 0.000 0.787 39 D N -1.714 118.691 120.400 0.008 0.000 2.371 39 D HA -0.138 4.500 4.640 -0.003 0.000 0.221 39 D C 1.338 177.644 176.300 0.009 0.000 0.986 39 D CA 0.930 54.935 54.000 0.009 0.000 0.899 39 D CB -0.677 40.127 40.800 0.008 0.000 0.902 39 D HN 0.148 nan 8.370 nan 0.000 0.530 40 Q N -0.291 119.514 119.800 0.009 0.000 2.247 40 Q HA 0.178 4.516 4.340 -0.003 0.000 0.211 40 Q C 0.014 176.020 176.000 0.011 0.000 0.861 40 Q CA 0.064 55.873 55.803 0.009 0.000 0.949 40 Q CB 0.721 29.464 28.738 0.009 0.000 1.115 40 Q HN 0.523 nan 8.270 nan 0.000 0.507 41 Q N 0.972 120.778 119.800 0.011 0.000 2.296 41 Q HA 0.352 4.691 4.340 -0.003 0.000 0.257 41 Q C -0.351 175.656 176.000 0.012 0.000 0.942 41 Q CA -0.093 55.718 55.803 0.013 0.000 0.939 41 Q CB 1.619 30.364 28.738 0.012 0.000 1.198 41 Q HN -0.074 nan 8.270 nan 0.000 0.429 42 R N 4.077 124.586 120.500 0.015 0.000 2.388 42 R HA 0.419 4.758 4.340 -0.003 0.000 0.314 42 R C -1.444 174.866 176.300 0.017 0.000 0.959 42 R CA -0.385 55.722 56.100 0.012 0.000 0.851 42 R CB 0.619 30.925 30.300 0.011 0.000 1.168 42 R HN 0.598 nan 8.270 nan 0.000 0.472 43 L N 6.377 127.603 121.223 0.005 0.000 2.325 43 L HA 0.631 4.970 4.340 -0.003 0.000 0.278 43 L C -0.002 176.865 176.870 -0.006 0.000 1.023 43 L CA -0.961 53.884 54.840 0.009 0.000 0.811 43 L CB 1.823 43.876 42.059 -0.010 0.000 1.249 43 L HN 0.584 nan 8.230 nan 0.000 0.431 44 I N -0.676 119.919 120.570 0.041 0.000 2.769 44 I HA 0.631 4.799 4.170 -0.003 0.000 0.298 44 I C -1.626 174.572 176.117 0.135 0.000 1.128 44 I CA -0.726 60.597 61.300 0.039 0.000 1.031 44 I CB 2.543 40.566 38.000 0.037 0.000 1.235 44 I HN 0.426 nan 8.210 nan 0.000 0.423 45 F N 5.425 125.334 119.950 -0.070 0.000 2.562 45 F HA 0.705 5.232 4.527 -0.000 0.000 0.319 45 F C 0.546 176.344 175.800 -0.003 0.000 1.154 45 F CA -0.156 57.826 58.000 -0.031 0.000 0.931 45 F CB 1.877 40.836 39.000 -0.068 0.000 1.198 45 F HN 1.007 nan 8.300 nan 0.000 0.444 46 A N 3.935 126.346 122.820 -0.683 0.000 2.745 46 A HA 0.142 4.460 4.320 -0.003 0.000 0.296 46 A C 1.729 179.161 177.584 -0.254 0.000 1.500 46 A CA 1.527 53.218 52.037 -0.577 0.000 0.766 46 A CB -2.196 16.273 19.000 -0.884 0.000 1.030 46 A HN 2.778 nan 8.150 nan 0.000 0.489 47 G N -1.941 106.777 108.800 -0.138 0.000 2.189 47 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.267 47 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.267 47 G C 0.092 174.961 174.900 -0.051 0.000 0.975 47 G CA 1.187 46.242 45.100 -0.075 0.000 0.644 47 G HN 1.243 nan 8.290 nan 0.000 0.537 48 K N 0.434 120.801 120.400 -0.056 0.000 2.183 48 K HA 0.444 4.763 4.320 -0.003 0.000 0.274 48 K C 0.321 176.878 176.600 -0.071 0.000 1.009 48 K CA -0.557 55.712 56.287 -0.030 0.000 0.888 48 K CB 1.469 33.979 32.500 0.016 0.000 1.078 48 K HN 0.336 nan 8.250 nan 0.000 0.459 49 Q N 3.823 123.594 119.800 -0.049 0.000 2.296 49 Q HA 0.144 4.483 4.340 -0.003 0.000 0.262 49 Q C -1.032 174.878 176.000 -0.150 0.000 0.981 49 Q CA -0.286 55.479 55.803 -0.063 0.000 0.905 49 Q CB 0.484 29.214 28.738 -0.013 0.000 1.186 49 Q HN 0.483 nan 8.270 nan 0.000 0.399 50 L N 4.267 125.354 121.223 -0.226 0.000 2.276 50 L HA 0.368 4.707 4.340 -0.003 0.000 0.286 50 L C -0.087 176.755 176.870 -0.046 0.000 1.061 50 L CA -0.452 54.160 54.840 -0.379 0.000 0.807 50 L CB 1.108 42.915 42.059 -0.420 0.000 1.177 50 L HN 0.665 nan 8.230 nan 0.000 0.429 51 E N 1.791 122.085 120.200 0.156 0.000 2.249 51 E HA 0.063 4.411 4.350 -0.003 0.000 0.280 51 E C -0.173 176.512 176.600 0.142 0.000 1.016 51 E CA -0.742 55.748 56.400 0.151 0.000 0.830 51 E CB 1.509 31.314 29.700 0.175 0.000 1.081 51 E HN 0.490 nan 8.360 nan 0.000 0.395 52 D N 2.698 123.146 120.400 0.081 0.000 2.133 52 D HA -0.164 4.474 4.640 -0.003 0.000 0.192 52 D C 1.759 178.096 176.300 0.063 0.000 1.001 52 D CA 1.561 55.597 54.000 0.061 0.000 0.844 52 D CB -0.262 40.561 40.800 0.039 0.000 0.944 52 D HN 0.710 nan 8.370 nan 0.000 0.447 53 G N -0.288 108.547 108.800 0.060 0.000 2.920 53 G HA2 -0.083 3.876 3.960 -0.003 0.000 0.208 53 G HA3 -0.083 3.876 3.960 -0.003 0.000 0.208 53 G C 0.809 175.729 174.900 0.034 0.000 1.159 53 G CA -0.100 45.024 45.100 0.040 0.000 0.784 53 G HN 0.012 nan 8.290 nan 0.000 0.535 54 R N 0.268 120.810 120.500 0.070 0.000 2.596 54 R HA 0.463 4.801 4.340 -0.003 0.000 0.267 54 R C 0.390 176.718 176.300 0.046 0.000 1.026 54 R CA -0.217 55.892 56.100 0.014 0.000 1.087 54 R CB 0.882 31.147 30.300 -0.058 0.000 1.132 54 R HN 0.212 nan 8.270 nan 0.000 0.531 55 T N -2.316 112.217 114.554 -0.035 0.000 2.912 55 T HA 0.321 4.669 4.350 -0.003 0.000 0.280 55 T C 1.789 176.514 174.700 0.042 0.000 0.989 55 T CA -0.831 61.269 62.100 0.001 0.000 0.995 55 T CB 0.725 69.573 68.868 -0.034 0.000 1.077 55 T HN 0.422 nan 8.240 nan 0.000 0.531 56 L N 0.904 122.148 121.223 0.036 0.000 2.046 56 L HA -0.076 4.262 4.340 -0.003 0.000 0.208 56 L C 3.153 180.021 176.870 -0.002 0.000 1.077 56 L CA 1.593 56.448 54.840 0.026 0.000 0.747 56 L CB -0.829 41.199 42.059 -0.052 0.000 0.896 56 L HN 0.900 nan 8.230 nan 0.000 0.432 57 S N -0.157 115.524 115.700 -0.032 0.000 2.382 57 S HA -0.215 4.254 4.470 -0.003 0.000 0.228 57 S C 1.630 176.196 174.600 -0.057 0.000 1.027 57 S CA 1.608 59.784 58.200 -0.040 0.000 0.991 57 S CB -0.257 62.917 63.200 -0.042 0.000 0.823 57 S HN 0.398 nan 8.310 nan 0.000 0.469 58 D N -0.018 120.306 120.400 -0.127 0.000 2.182 58 D HA -0.089 4.549 4.640 -0.003 0.000 0.201 58 D C 0.859 176.980 176.300 -0.298 0.000 0.986 58 D CA 1.199 55.042 54.000 -0.261 0.000 0.847 58 D CB -0.274 40.263 40.800 -0.438 0.000 0.942 58 D HN 0.653 nan 8.370 nan 0.000 0.467 59 Y N -0.172 120.142 120.300 0.023 0.000 2.485 59 Y HA 0.145 4.694 4.550 -0.003 0.000 0.260 59 Y C 0.714 176.686 175.900 0.120 0.000 1.173 59 Y CA -0.279 57.872 58.100 0.084 0.000 1.252 59 Y CB -0.174 38.344 38.460 0.096 0.000 1.123 59 Y HN -0.085 nan 8.280 nan 0.000 0.524 60 N N 0.931 119.719 118.700 0.146 0.000 2.747 60 N HA -0.231 4.508 4.740 -0.003 0.000 0.249 60 N C -0.661 174.877 175.510 0.046 0.000 1.107 60 N CA -0.214 52.910 53.050 0.123 0.000 0.707 60 N CB -0.842 37.763 38.487 0.196 0.000 1.054 60 N HN 0.294 nan 8.380 nan 0.000 0.555 61 I N 1.472 121.943 120.570 -0.164 0.000 2.471 61 I HA 0.067 4.236 4.170 -0.003 0.000 0.286 61 I C 0.758 176.730 176.117 -0.241 0.000 1.079 61 I CA 0.205 61.193 61.300 -0.519 0.000 1.398 61 I CB 1.053 38.708 38.000 -0.575 0.000 1.403 61 I HN 0.190 nan 8.210 nan 0.000 0.530 62 Q N 5.328 125.012 119.800 -0.193 0.000 2.962 62 Q HA 0.467 4.805 4.340 -0.003 0.000 0.282 62 Q C -0.657 175.286 176.000 -0.095 0.000 1.058 62 Q CA -1.134 54.615 55.803 -0.090 0.000 0.854 62 Q CB 0.964 29.695 28.738 -0.012 0.000 1.441 62 Q HN 0.396 nan 8.270 nan 0.000 0.497 63 K N 1.780 122.143 120.400 -0.062 0.000 2.484 63 K HA -0.045 4.273 4.320 -0.003 0.000 0.280 63 K C -0.106 176.473 176.600 -0.034 0.000 1.013 63 K CA 0.419 56.664 56.287 -0.069 0.000 1.029 63 K CB 0.273 32.750 32.500 -0.038 0.000 0.902 63 K HN 0.418 nan 8.250 nan 0.000 0.481 64 E N -0.668 119.481 120.200 -0.084 0.000 3.801 64 E HA -0.175 4.174 4.350 -0.003 0.000 0.319 64 E C -0.680 176.028 176.600 0.179 0.000 0.784 64 E CA 0.790 57.238 56.400 0.080 0.000 1.183 64 E CB -1.624 28.194 29.700 0.197 0.000 1.601 64 E HN 0.594 nan 8.360 nan 0.000 0.441 65 S N 0.546 116.270 115.700 0.040 0.000 2.579 65 S HA 0.306 4.775 4.470 -0.003 0.000 0.275 65 S C 0.406 175.106 174.600 0.166 0.000 1.345 65 S CA 0.244 58.511 58.200 0.112 0.000 1.031 65 S CB 1.130 64.245 63.200 -0.142 0.000 0.892 65 S HN 0.146 nan 8.310 nan 0.000 0.529 66 T N 3.655 118.363 114.554 0.256 0.000 2.792 66 T HA 0.507 4.855 4.350 -0.003 0.000 0.280 66 T C -0.375 174.390 174.700 0.109 0.000 0.990 66 T CA -0.517 61.683 62.100 0.166 0.000 0.960 66 T CB 0.360 69.278 68.868 0.084 0.000 0.939 66 T HN 0.331 nan 8.240 nan 0.000 0.439 67 L N 3.140 124.359 121.223 -0.006 0.000 2.334 67 L HA 0.608 4.946 4.340 -0.003 0.000 0.270 67 L C -0.031 176.738 176.870 -0.168 0.000 1.018 67 L CA -1.170 53.675 54.840 0.007 0.000 0.811 67 L CB 1.227 43.291 42.059 0.009 0.000 1.271 67 L HN 0.521 nan 8.230 nan 0.000 0.443 68 H N 2.114 121.230 119.070 0.076 0.000 2.529 68 H HA 0.361 4.916 4.556 -0.002 0.000 0.348 68 H C -0.951 174.393 175.328 0.026 0.000 1.079 68 H CA -0.797 55.278 56.048 0.045 0.000 1.198 68 H CB 2.697 32.478 29.762 0.032 0.000 1.521 68 H HN 0.161 nan 8.280 nan 0.000 0.514 69 L N 4.386 125.702 121.223 0.154 0.000 2.290 69 L HA 0.197 4.536 4.340 -0.003 0.000 0.284 69 L C 0.242 177.160 176.870 0.080 0.000 1.078 69 L CA -0.189 54.703 54.840 0.086 0.000 0.815 69 L CB 0.674 42.771 42.059 0.063 0.000 1.162 69 L HN 0.461 nan 8.230 nan 0.000 0.435 70 V N 2.459 122.402 119.914 0.049 0.000 3.158 70 V HA 0.647 4.766 4.120 -0.003 0.000 0.311 70 V C -0.078 176.024 176.094 0.013 0.000 1.181 70 V CA -1.127 61.188 62.300 0.024 0.000 1.054 70 V CB 1.874 33.704 31.823 0.011 0.000 1.085 70 V HN 0.528 nan 8.190 nan 0.000 0.446 71 L N 0.000 121.225 121.223 0.003 0.000 0.000 71 L HA 0.000 4.338 4.340 -0.003 0.000 0.000 71 L CA 0.000 54.841 54.840 0.002 0.000 0.000 71 L CB 0.000 42.058 42.059 -0.001 0.000 0.000 71 L HN 0.000 nan 8.230 nan 0.000 0.000