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 2wx0_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LR 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 0.000 176.225 176.300 -0.125 0.000 0.000 1 M CA 0.000 55.249 55.300 -0.084 0.000 0.000 1 M CB 0.000 32.550 32.600 -0.084 0.000 0.000 2 Q N 2.923 122.621 119.800 -0.170 0.000 2.257 2 Q HA 0.776 5.116 4.340 -0.001 0.000 0.255 2 Q C -0.856 174.872 176.000 -0.452 0.000 0.920 2 Q CA -0.669 54.965 55.803 -0.283 0.000 0.927 2 Q CB 2.340 30.906 28.738 -0.286 0.000 1.229 2 Q HN 0.711 nan 8.270 nan 0.000 0.433 3 I N -1.699 118.579 120.570 -0.488 0.000 3.002 3 I HA 0.646 4.815 4.170 -0.001 0.000 0.310 3 I C -1.193 174.535 176.117 -0.648 0.000 1.087 3 I CA -1.156 59.793 61.300 -0.584 0.000 1.017 3 I CB 1.619 39.431 38.000 -0.313 0.000 1.226 3 I HN 0.268 nan 8.210 nan 0.000 0.443 4 F N 2.383 122.298 119.950 -0.058 0.000 2.522 4 F HA 0.699 5.228 4.527 0.003 0.000 0.324 4 F C -0.202 175.545 175.800 -0.088 0.000 1.077 4 F CA -1.107 56.856 58.000 -0.061 0.000 0.944 4 F CB 1.996 40.964 39.000 -0.053 0.000 1.175 4 F HN 0.101 nan 8.300 nan 0.000 0.468 5 V N 2.467 122.442 119.914 0.101 0.000 2.378 5 V HA 0.360 4.480 4.120 -0.001 0.000 0.288 5 V C -0.266 175.815 176.094 -0.021 0.000 1.016 5 V CA -1.108 61.192 62.300 0.001 0.000 0.840 5 V CB 1.423 33.243 31.823 -0.005 0.000 0.994 5 V HN 0.682 nan 8.190 nan 0.000 0.431 6 K N 3.060 123.389 120.400 -0.119 0.000 2.130 6 K HA 0.642 4.961 4.320 -0.001 0.000 0.268 6 K C 0.167 176.769 176.600 0.003 0.000 0.983 6 K CA -0.326 55.911 56.287 -0.083 0.000 0.893 6 K CB 1.502 33.906 32.500 -0.159 0.000 1.066 6 K HN 0.871 nan 8.250 nan 0.000 0.450 7 T N 0.531 115.107 114.554 0.036 0.000 2.952 7 T HA 0.218 4.568 4.350 -0.001 0.000 0.286 7 T C 0.923 175.666 174.700 0.071 0.000 1.024 7 T CA -0.908 61.225 62.100 0.054 0.000 1.029 7 T CB 0.878 69.765 68.868 0.031 0.000 1.094 7 T HN 0.382 nan 8.240 nan 0.000 0.515 8 L N 1.868 123.129 121.223 0.062 0.000 2.549 8 L HA 0.084 4.424 4.340 -0.001 0.000 0.230 8 L C 2.473 179.363 176.870 0.034 0.000 1.162 8 L CA 1.897 56.766 54.840 0.050 0.000 0.834 8 L CB -1.206 40.874 42.059 0.035 0.000 0.947 8 L HN 1.077 nan 8.230 nan 0.000 0.452 9 T N -5.740 108.832 114.554 0.029 0.000 3.069 9 T HA 0.427 4.777 4.350 -0.001 0.000 0.252 9 T C 1.411 176.122 174.700 0.017 0.000 1.053 9 T CA 0.391 62.503 62.100 0.019 0.000 0.964 9 T CB 0.498 69.375 68.868 0.014 0.000 1.005 9 T HN 0.335 nan 8.240 nan 0.000 0.532 10 G N 1.628 110.442 108.800 0.024 0.000 2.213 10 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.236 10 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.236 10 G C 0.019 174.923 174.900 0.006 0.000 0.991 10 G CA 0.064 45.175 45.100 0.017 0.000 0.629 10 G HN 0.829 nan 8.290 nan 0.000 0.517 11 K N 1.448 121.852 120.400 0.007 0.000 2.448 11 K HA 0.428 4.748 4.320 -0.001 0.000 0.278 11 K C -0.521 176.077 176.600 -0.003 0.000 1.009 11 K CA 0.683 56.971 56.287 0.001 0.000 0.995 11 K CB 0.196 32.699 32.500 0.005 0.000 0.917 11 K HN 0.076 nan 8.250 nan 0.000 0.481 12 T N 5.607 120.153 114.554 -0.015 0.000 2.772 12 T HA 0.388 4.738 4.350 -0.001 0.000 0.288 12 T C -0.172 174.538 174.700 0.016 0.000 0.994 12 T CA -0.562 61.528 62.100 -0.017 0.000 0.951 12 T CB 0.328 69.149 68.868 -0.078 0.000 0.933 12 T HN 0.440 nan 8.240 nan 0.000 0.447 13 I N 2.791 123.390 120.570 0.047 0.000 2.437 13 I HA 0.353 4.522 4.170 -0.001 0.000 0.298 13 I C 0.452 176.649 176.117 0.133 0.000 0.984 13 I CA -0.609 60.729 61.300 0.063 0.000 1.214 13 I CB 1.626 39.648 38.000 0.037 0.000 1.365 13 I HN 0.471 nan 8.210 nan 0.000 0.469 14 T N 6.828 121.462 114.554 0.134 0.000 2.771 14 T HA 0.625 4.974 4.350 -0.001 0.000 0.281 14 T C -0.225 174.500 174.700 0.042 0.000 0.982 14 T CA -0.510 61.694 62.100 0.174 0.000 0.978 14 T CB 0.912 69.912 68.868 0.220 0.000 0.930 14 T HN 0.267 nan 8.240 nan 0.000 0.447 15 L N 2.142 123.345 121.223 -0.034 0.000 2.319 15 L HA 0.672 5.011 4.340 -0.001 0.000 0.267 15 L C -0.139 176.676 176.870 -0.091 0.000 1.011 15 L CA -1.150 53.655 54.840 -0.058 0.000 0.818 15 L CB 2.085 44.102 42.059 -0.069 0.000 1.316 15 L HN 0.490 nan 8.230 nan 0.000 0.432 16 E N 1.679 121.840 120.200 -0.066 0.000 2.129 16 E HA 0.536 4.885 4.350 -0.001 0.000 0.268 16 E C -1.192 175.369 176.600 -0.065 0.000 0.900 16 E CA -0.489 55.870 56.400 -0.068 0.000 0.755 16 E CB 1.449 31.122 29.700 -0.044 0.000 1.117 16 E HN 0.371 nan 8.360 nan 0.000 0.410 17 V N 0.736 120.602 119.914 -0.079 0.000 3.167 17 V HA 0.735 4.855 4.120 -0.001 0.000 0.310 17 V C -0.760 175.296 176.094 -0.063 0.000 1.207 17 V CA -0.945 61.312 62.300 -0.070 0.000 1.059 17 V CB 2.179 33.950 31.823 -0.087 0.000 1.079 17 V HN 0.490 nan 8.190 nan 0.000 0.446 18 E N 0.919 121.088 120.200 -0.052 0.000 2.263 18 E HA 0.504 4.853 4.350 -0.001 0.000 0.264 18 E C -2.363 174.210 176.600 -0.045 0.000 0.923 18 E CA -2.256 54.118 56.400 -0.044 0.000 0.802 18 E CB 1.910 31.591 29.700 -0.032 0.000 1.228 18 E HN 0.493 nan 8.360 nan 0.000 0.417 19 P HA -0.127 nan 4.420 nan 0.000 0.222 19 P C 1.120 178.406 177.300 -0.024 0.000 1.147 19 P CA 1.279 64.357 63.100 -0.036 0.000 0.790 19 P CB 0.275 31.958 31.700 -0.029 0.000 0.780 20 S N -2.658 113.029 115.700 -0.022 0.000 2.501 20 S HA 0.003 4.472 4.470 -0.001 0.000 0.220 20 S C 0.707 175.300 174.600 -0.012 0.000 0.997 20 S CA -0.113 58.078 58.200 -0.015 0.000 0.919 20 S CB -0.911 62.280 63.200 -0.015 0.000 0.778 20 S HN 0.000 nan 8.310 nan 0.000 0.523 21 D N 3.883 124.273 120.400 -0.017 0.000 2.525 21 D HA 0.143 4.783 4.640 -0.001 0.000 0.235 21 D C 0.901 177.199 176.300 -0.002 0.000 1.137 21 D CA 0.731 54.722 54.000 -0.015 0.000 0.868 21 D CB 0.969 41.753 40.800 -0.026 0.000 1.180 21 D HN 0.552 nan 8.370 nan 0.000 0.465 22 T N -0.658 113.899 114.554 0.004 0.000 2.726 22 T HA 0.127 4.476 4.350 -0.001 0.000 0.294 22 T C 1.737 176.448 174.700 0.019 0.000 1.013 22 T CA -0.829 61.284 62.100 0.021 0.000 0.996 22 T CB 0.689 69.568 68.868 0.020 0.000 1.016 22 T HN 0.126 nan 8.240 nan 0.000 0.529 23 I N 0.208 120.802 120.570 0.040 0.000 2.286 23 I HA -0.048 4.122 4.170 -0.001 0.000 0.245 23 I C 2.732 178.852 176.117 0.004 0.000 1.104 23 I CA 1.115 62.425 61.300 0.017 0.000 1.397 23 I CB -1.501 36.520 38.000 0.035 0.000 1.072 23 I HN 0.748 nan 8.210 nan 0.000 0.417 24 E N 1.179 121.387 120.200 0.014 0.000 2.097 24 E HA -0.273 4.076 4.350 -0.001 0.000 0.196 24 E C 1.897 178.496 176.600 -0.001 0.000 1.000 24 E CA 1.247 57.651 56.400 0.007 0.000 0.804 24 E CB -0.355 29.352 29.700 0.011 0.000 0.740 24 E HN 0.387 nan 8.360 nan 0.000 0.454 25 N N 0.216 118.915 118.700 -0.002 0.000 2.223 25 N HA -0.120 4.620 4.740 -0.001 0.000 0.185 25 N C 1.794 177.294 175.510 -0.016 0.000 1.016 25 N CA 1.063 54.108 53.050 -0.008 0.000 0.863 25 N CB -0.089 38.393 38.487 -0.009 0.000 0.983 25 N HN -0.011 nan 8.380 nan 0.000 0.429 26 V N 0.752 120.653 119.914 -0.021 0.000 2.379 26 V HA -0.111 4.008 4.120 -0.001 0.000 0.245 26 V C 2.199 178.279 176.094 -0.025 0.000 1.044 26 V CA 1.305 63.586 62.300 -0.032 0.000 1.036 26 V CB -0.388 31.405 31.823 -0.049 0.000 0.664 26 V HN 0.292 nan 8.190 nan 0.000 0.453 27 K N 0.598 120.987 120.400 -0.018 0.000 2.103 27 K HA -0.170 4.150 4.320 -0.001 0.000 0.207 27 K C 2.307 178.901 176.600 -0.009 0.000 1.048 27 K CA 1.544 57.824 56.287 -0.011 0.000 0.930 27 K CB -0.430 32.066 32.500 -0.006 0.000 0.716 27 K HN 0.483 nan 8.250 nan 0.000 0.444 28 A N 1.896 124.710 122.820 -0.009 0.000 1.877 28 A HA -0.211 4.108 4.320 -0.001 0.000 0.216 28 A C 1.857 179.435 177.584 -0.009 0.000 1.186 28 A CA 1.608 53.641 52.037 -0.007 0.000 0.620 28 A CB -0.314 18.682 19.000 -0.007 0.000 0.822 28 A HN 0.212 nan 8.150 nan 0.000 0.443 29 K N -0.389 120.004 120.400 -0.013 0.000 2.152 29 K HA -0.049 4.271 4.320 -0.001 0.000 0.206 29 K C 1.685 178.278 176.600 -0.011 0.000 1.048 29 K CA 1.488 57.766 56.287 -0.014 0.000 0.933 29 K CB -0.353 32.133 32.500 -0.022 0.000 0.721 29 K HN 0.546 nan 8.250 nan 0.000 0.447 30 I N 1.013 121.576 120.570 -0.011 0.000 2.439 30 I HA -0.244 3.925 4.170 -0.001 0.000 0.251 30 I C 2.748 178.863 176.117 -0.003 0.000 1.139 30 I CA 1.016 62.312 61.300 -0.006 0.000 1.438 30 I CB -0.178 37.818 38.000 -0.007 0.000 1.085 30 I HN 0.274 nan 8.210 nan 0.000 0.427 31 Q N 0.858 120.656 119.800 -0.003 0.000 2.119 31 Q HA -0.231 4.108 4.340 -0.001 0.000 0.201 31 Q C 1.483 177.482 176.000 -0.001 0.000 0.972 31 Q CA 1.644 57.446 55.803 -0.001 0.000 0.847 31 Q CB 0.127 28.864 28.738 -0.001 0.000 0.903 31 Q HN 0.443 nan 8.270 nan 0.000 0.433 32 D N 0.113 120.511 120.400 -0.003 0.000 2.144 32 D HA -0.104 4.535 4.640 -0.001 0.000 0.200 32 D C 1.564 177.864 176.300 -0.001 0.000 0.978 32 D CA 1.090 55.089 54.000 -0.002 0.000 0.833 32 D CB 0.107 40.904 40.800 -0.004 0.000 0.961 32 D HN 0.078 nan 8.370 nan 0.000 0.470 33 K N -0.058 120.341 120.400 -0.000 0.000 2.098 33 K HA 0.043 4.362 4.320 -0.001 0.000 0.203 33 K C 1.397 177.999 176.600 0.003 0.000 1.051 33 K CA 0.832 57.120 56.287 0.002 0.000 0.957 33 K CB 0.458 32.960 32.500 0.004 0.000 0.738 33 K HN -0.060 nan 8.250 nan 0.000 0.447 34 E N -1.505 118.697 120.200 0.003 0.000 2.572 34 E HA 0.158 4.508 4.350 -0.001 0.000 0.220 34 E C 0.284 176.886 176.600 0.003 0.000 0.945 34 E CA 0.540 56.942 56.400 0.004 0.000 1.070 34 E CB 1.375 31.078 29.700 0.005 0.000 1.090 34 E HN 0.326 nan 8.360 nan 0.000 0.506 35 G N 2.492 111.294 108.800 0.002 0.000 2.246 35 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.273 35 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.273 35 G C 0.040 174.942 174.900 0.003 0.000 1.055 35 G CA 0.076 45.177 45.100 0.002 0.000 0.851 35 G HN 0.120 nan 8.290 nan 0.000 0.500 36 I N 0.672 121.244 120.570 0.003 0.000 2.312 36 I HA 0.330 4.499 4.170 -0.001 0.000 0.290 36 I C -1.953 174.165 176.117 0.003 0.000 1.008 36 I CA -3.721 57.581 61.300 0.003 0.000 1.226 36 I CB 0.918 38.920 38.000 0.005 0.000 1.371 36 I HN -0.160 nan 8.210 nan 0.000 0.468 37 P HA 0.093 nan 4.420 nan 0.000 0.264 37 P C -1.926 175.376 177.300 0.003 0.000 1.183 37 P CA -0.764 62.338 63.100 0.003 0.000 0.763 37 P CB 0.122 31.824 31.700 0.003 0.000 0.807 38 P HA -0.195 nan 4.420 nan 0.000 0.218 38 P C 0.906 178.209 177.300 0.004 0.000 1.148 38 P CA 1.491 64.593 63.100 0.003 0.000 0.822 38 P CB -0.250 31.451 31.700 0.002 0.000 0.784 39 D N -0.793 119.610 120.400 0.005 0.000 2.348 39 D HA -0.159 4.481 4.640 -0.001 0.000 0.216 39 D C 1.319 177.623 176.300 0.007 0.000 0.970 39 D CA 0.735 54.738 54.000 0.006 0.000 0.889 39 D CB -0.490 40.314 40.800 0.006 0.000 0.912 39 D HN 0.336 nan 8.370 nan 0.000 0.524 40 Q N 0.005 119.809 119.800 0.006 0.000 2.360 40 Q HA 0.091 4.430 4.340 -0.001 0.000 0.202 40 Q C 0.205 176.210 176.000 0.008 0.000 0.915 40 Q CA 0.159 55.966 55.803 0.007 0.000 0.943 40 Q CB 0.548 29.290 28.738 0.006 0.000 1.064 40 Q HN 0.403 nan 8.270 nan 0.000 0.511 41 Q N 0.739 120.543 119.800 0.007 0.000 2.293 41 Q HA 0.426 4.765 4.340 -0.001 0.000 0.261 41 Q C -0.677 175.328 176.000 0.008 0.000 0.960 41 Q CA -0.274 55.533 55.803 0.008 0.000 0.882 41 Q CB 1.824 30.565 28.738 0.004 0.000 1.275 41 Q HN -0.021 nan 8.270 nan 0.000 0.445 42 R N 2.421 122.928 120.500 0.012 0.000 2.437 42 R HA 0.493 4.833 4.340 -0.001 0.000 0.310 42 R C -1.042 175.268 176.300 0.016 0.000 0.955 42 R CA -0.557 55.550 56.100 0.012 0.000 0.851 42 R CB 1.157 31.466 30.300 0.015 0.000 1.161 42 R HN 0.481 nan 8.270 nan 0.000 0.446 43 L N 5.167 126.392 121.223 0.003 0.000 2.296 43 L HA 0.508 4.847 4.340 -0.001 0.000 0.286 43 L C -0.410 176.466 176.870 0.011 0.000 1.023 43 L CA -0.802 54.041 54.840 0.005 0.000 0.812 43 L CB 1.424 43.463 42.059 -0.032 0.000 1.223 43 L HN 0.370 nan 8.230 nan 0.000 0.421 44 I N 3.279 123.892 120.570 0.072 0.000 2.441 44 I HA 0.454 4.623 4.170 -0.001 0.000 0.295 44 I C -0.741 175.500 176.117 0.207 0.000 0.994 44 I CA -0.494 60.861 61.300 0.092 0.000 1.144 44 I CB 1.610 39.656 38.000 0.078 0.000 1.314 44 I HN 0.392 nan 8.210 nan 0.000 0.445 45 F N 4.533 124.463 119.950 -0.032 0.000 2.588 45 F HA 0.631 5.161 4.527 0.004 0.000 0.314 45 F C 0.485 176.290 175.800 0.007 0.000 1.134 45 F CA -0.519 57.480 58.000 -0.002 0.000 0.961 45 F CB 1.773 40.731 39.000 -0.069 0.000 1.239 45 F HN 0.734 nan 8.300 nan 0.000 0.448 46 A N 3.802 126.217 122.820 -0.675 0.000 2.687 46 A HA 0.173 4.492 4.320 -0.001 0.000 0.299 46 A C 1.691 179.152 177.584 -0.206 0.000 1.497 46 A CA 1.636 53.352 52.037 -0.535 0.000 0.751 46 A CB -2.130 16.465 19.000 -0.676 0.000 1.048 46 A HN 2.770 nan 8.150 nan 0.000 0.464 47 G N -2.085 106.635 108.800 -0.133 0.000 2.225 47 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.254 47 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.254 47 G C 0.135 175.021 174.900 -0.024 0.000 0.988 47 G CA 1.042 46.101 45.100 -0.068 0.000 0.625 47 G HN 1.213 nan 8.290 nan 0.000 0.527 48 K N 0.570 120.968 120.400 -0.003 0.000 2.156 48 K HA 0.546 4.865 4.320 -0.001 0.000 0.254 48 K C 0.011 176.621 176.600 0.016 0.000 0.950 48 K CA -0.748 55.559 56.287 0.035 0.000 0.849 48 K CB 1.749 34.308 32.500 0.099 0.000 1.100 48 K HN 0.447 nan 8.250 nan 0.000 0.434 49 Q N 2.674 122.486 119.800 0.020 0.000 2.274 49 Q HA 0.300 4.640 4.340 -0.001 0.000 0.256 49 Q C -0.839 175.146 176.000 -0.024 0.000 0.927 49 Q CA -0.452 55.351 55.803 0.001 0.000 0.939 49 Q CB 0.608 29.357 28.738 0.017 0.000 1.201 49 Q HN 0.459 nan 8.270 nan 0.000 0.426 50 L N 3.556 124.711 121.223 -0.112 0.000 2.326 50 L HA 0.355 4.694 4.340 -0.001 0.000 0.278 50 L C -0.062 176.806 176.870 -0.004 0.000 1.092 50 L CA -0.399 54.300 54.840 -0.235 0.000 0.810 50 L CB 1.058 42.834 42.059 -0.472 0.000 1.153 50 L HN 0.643 nan 8.230 nan 0.000 0.439 51 E N 1.572 121.877 120.200 0.175 0.000 2.200 51 E HA 0.043 4.393 4.350 -0.001 0.000 0.283 51 E C -0.136 176.544 176.600 0.133 0.000 1.015 51 E CA -0.616 55.875 56.400 0.152 0.000 0.819 51 E CB 1.388 31.192 29.700 0.173 0.000 1.081 51 E HN 0.486 nan 8.360 nan 0.000 0.397 52 D N 2.901 123.346 120.400 0.073 0.000 2.203 52 D HA -0.171 4.468 4.640 -0.001 0.000 0.199 52 D C 1.822 178.157 176.300 0.059 0.000 0.997 52 D CA 1.389 55.421 54.000 0.054 0.000 0.863 52 D CB -0.181 40.639 40.800 0.033 0.000 0.928 52 D HN 0.706 nan 8.370 nan 0.000 0.458 53 G N 0.802 109.638 108.800 0.061 0.000 2.402 53 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.216 53 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.216 53 G C 0.976 175.906 174.900 0.050 0.000 1.162 53 G CA 0.090 45.217 45.100 0.044 0.000 0.777 53 G HN 0.112 nan 8.290 nan 0.000 0.539 54 R N 0.687 121.237 120.500 0.082 0.000 2.861 54 R HA 0.250 4.589 4.340 -0.001 0.000 0.268 54 R C 0.775 177.136 176.300 0.101 0.000 1.027 54 R CA 0.386 56.522 56.100 0.060 0.000 1.163 54 R CB -0.548 29.780 30.300 0.047 0.000 1.060 54 R HN 0.375 nan 8.270 nan 0.000 0.483 55 T N -2.972 111.615 114.554 0.054 0.000 2.948 55 T HA 0.364 4.714 4.350 -0.001 0.000 0.285 55 T C 1.711 176.485 174.700 0.123 0.000 1.019 55 T CA -0.945 61.192 62.100 0.062 0.000 1.013 55 T CB 0.850 69.726 68.868 0.012 0.000 1.117 55 T HN 0.399 nan 8.240 nan 0.000 0.533 56 L N 1.052 122.317 121.223 0.069 0.000 2.127 56 L HA -0.103 4.237 4.340 -0.001 0.000 0.211 56 L C 3.113 180.012 176.870 0.049 0.000 1.089 56 L CA 1.681 56.549 54.840 0.047 0.000 0.757 56 L CB -0.741 41.293 42.059 -0.042 0.000 0.899 56 L HN 0.945 nan 8.230 nan 0.000 0.434 57 S N -1.174 114.537 115.700 0.018 0.000 2.371 57 S HA -0.171 4.299 4.470 -0.001 0.000 0.224 57 S C 1.554 176.148 174.600 -0.010 0.000 1.029 57 S CA 1.001 59.203 58.200 0.002 0.000 0.978 57 S CB -0.402 62.791 63.200 -0.012 0.000 0.833 57 S HN 0.333 nan 8.310 nan 0.000 0.466 58 D N 0.951 121.317 120.400 -0.057 0.000 2.190 58 D HA -0.114 4.525 4.640 -0.001 0.000 0.200 58 D C 0.963 177.120 176.300 -0.238 0.000 0.992 58 D CA 1.285 55.173 54.000 -0.186 0.000 0.854 58 D CB -0.390 40.220 40.800 -0.316 0.000 0.936 58 D HN 0.660 nan 8.370 nan 0.000 0.462 59 Y N -0.487 119.822 120.300 0.014 0.000 2.485 59 Y HA 0.146 4.691 4.550 -0.009 0.000 0.260 59 Y C 0.246 176.196 175.900 0.084 0.000 1.173 59 Y CA -0.394 57.741 58.100 0.057 0.000 1.252 59 Y CB -0.216 38.274 38.460 0.050 0.000 1.123 59 Y HN -0.180 nan 8.280 nan 0.000 0.524 60 N N 1.067 119.853 118.700 0.143 0.000 2.714 60 N HA -0.221 4.518 4.740 -0.001 0.000 0.252 60 N C -1.016 174.560 175.510 0.111 0.000 1.014 60 N CA 0.288 53.405 53.050 0.113 0.000 0.735 60 N CB -1.042 37.517 38.487 0.120 0.000 0.924 60 N HN 0.307 nan 8.380 nan 0.000 0.540 61 I N 1.001 121.563 120.570 -0.014 0.000 2.337 61 I HA 0.092 4.261 4.170 -0.001 0.000 0.291 61 I C 0.756 176.797 176.117 -0.127 0.000 1.046 61 I CA 0.152 61.312 61.300 -0.233 0.000 1.324 61 I CB 0.851 38.567 38.000 -0.474 0.000 1.409 61 I HN 0.234 nan 8.210 nan 0.000 0.494 62 Q N 4.373 124.128 119.800 -0.075 0.000 2.572 62 Q HA 0.386 4.726 4.340 -0.001 0.000 0.284 62 Q C -0.616 175.344 176.000 -0.068 0.000 1.091 62 Q CA -1.282 54.491 55.803 -0.050 0.000 0.840 62 Q CB 1.652 30.389 28.738 -0.002 0.000 1.433 62 Q HN 0.471 nan 8.270 nan 0.000 0.471 63 K N 0.521 120.884 120.400 -0.060 0.000 2.561 63 K HA -0.117 4.202 4.320 -0.001 0.000 0.280 63 K C -0.490 176.064 176.600 -0.077 0.000 0.975 63 K CA 0.793 57.027 56.287 -0.087 0.000 1.024 63 K CB 0.097 32.561 32.500 -0.060 0.000 0.883 63 K HN 0.659 nan 8.250 nan 0.000 0.496 64 E N -0.381 119.714 120.200 -0.174 0.000 3.799 64 E HA -0.235 4.114 4.350 -0.001 0.000 0.320 64 E C -0.786 175.816 176.600 0.004 0.000 0.760 64 E CA 1.049 57.375 56.400 -0.122 0.000 1.153 64 E CB -1.410 28.352 29.700 0.104 0.000 1.589 64 E HN 0.737 nan 8.360 nan 0.000 0.448 65 S N 0.961 116.635 115.700 -0.044 0.000 2.558 65 S HA 0.087 4.556 4.470 -0.001 0.000 0.293 65 S C 0.221 174.873 174.600 0.086 0.000 1.292 65 S CA 0.442 58.677 58.200 0.058 0.000 1.063 65 S CB 0.951 64.074 63.200 -0.128 0.000 0.831 65 S HN 0.141 nan 8.310 nan 0.000 0.499 66 T N 5.040 119.738 114.554 0.240 0.000 2.753 66 T HA 0.392 4.742 4.350 -0.001 0.000 0.297 66 T C 0.113 174.901 174.700 0.148 0.000 0.981 66 T CA -0.450 61.753 62.100 0.172 0.000 0.956 66 T CB 0.058 69.005 68.868 0.132 0.000 0.936 66 T HN 0.342 nan 8.240 nan 0.000 0.463 67 L N 3.440 124.680 121.223 0.028 0.000 2.399 67 L HA 0.507 4.846 4.340 -0.001 0.000 0.266 67 L C 0.056 176.855 176.870 -0.119 0.000 1.114 67 L CA -0.910 53.969 54.840 0.065 0.000 0.804 67 L CB 0.521 42.567 42.059 -0.023 0.000 1.146 67 L HN 0.634 nan 8.230 nan 0.000 0.451 68 H N 1.367 120.496 119.070 0.099 0.000 2.459 68 H HA 0.451 5.007 4.556 -0.001 0.000 0.332 68 H C -0.785 174.564 175.328 0.034 0.000 1.094 68 H CA -0.526 55.557 56.048 0.059 0.000 1.224 68 H CB 1.931 31.721 29.762 0.047 0.000 1.449 68 H HN 0.286 nan 8.280 nan 0.000 0.484 69 L N 4.460 125.751 121.223 0.114 0.000 2.265 69 L HA 0.452 4.791 4.340 -0.001 0.000 0.289 69 L C -1.281 175.627 176.870 0.065 0.000 1.033 69 L CA -0.479 54.401 54.840 0.065 0.000 0.814 69 L CB 0.667 42.747 42.059 0.034 0.000 1.203 69 L HN 0.432 nan 8.230 nan 0.000 0.423 70 V N 6.365 126.309 119.914 0.050 0.000 2.417 70 V HA 0.409 4.528 4.120 -0.001 0.000 0.291 70 V C 0.184 176.293 176.094 0.024 0.000 1.024 70 V CA -0.704 61.618 62.300 0.036 0.000 0.861 70 V CB 1.600 33.441 31.823 0.030 0.000 0.985 70 V HN 0.602 nan 8.190 nan 0.000 0.436 71 L N 4.819 126.053 121.223 0.020 0.000 2.326 71 L HA 0.726 5.065 4.340 -0.001 0.000 0.278 71 L C 0.658 177.535 176.870 0.012 0.000 1.092 71 L CA -0.038 54.810 54.840 0.015 0.000 0.810 71 L CB 0.907 42.974 42.059 0.013 0.000 1.153 71 L HN 0.912 nan 8.230 nan 0.000 0.439 72 R N 0.000 120.506 120.500 0.010 0.000 2.786 72 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 72 R CA 0.000 56.105 56.100 0.009 0.000 0.921 72 R CB 0.000 30.305 30.300 0.009 0.000 0.687 72 R HN 0.000 nan 8.270 nan 0.000 0.535