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 2c7n_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLR 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 0.000 176.217 176.300 -0.138 0.000 0.000 1 M CA 0.000 55.246 55.300 -0.090 0.000 0.000 1 M CB 0.000 32.549 32.600 -0.084 0.000 0.000 2 Q N 2.247 121.935 119.800 -0.188 0.000 2.235 2 Q HA 0.801 5.141 4.340 -0.001 0.000 0.250 2 Q C -0.929 174.789 176.000 -0.470 0.000 0.909 2 Q CA -0.709 54.903 55.803 -0.318 0.000 0.910 2 Q CB 2.185 30.715 28.738 -0.346 0.000 1.223 2 Q HN 0.630 nan 8.270 nan 0.000 0.432 3 I N -2.209 118.033 120.570 -0.546 0.000 3.042 3 I HA 0.641 4.810 4.170 -0.001 0.000 0.310 3 I C -1.185 174.475 176.117 -0.762 0.000 1.117 3 I CA -1.032 59.908 61.300 -0.599 0.000 1.003 3 I CB 1.486 39.310 38.000 -0.294 0.000 1.228 3 I HN 0.269 nan 8.210 nan 0.000 0.443 4 F N 2.406 122.337 119.950 -0.032 0.000 2.508 4 F HA 0.747 5.274 4.527 0.000 0.000 0.325 4 F C -0.308 175.463 175.800 -0.049 0.000 1.090 4 F CA -1.101 56.877 58.000 -0.036 0.000 0.945 4 F CB 2.116 41.098 39.000 -0.030 0.000 1.156 4 F HN 0.138 nan 8.300 nan 0.000 0.463 5 V N 2.871 122.862 119.914 0.127 0.000 2.407 5 V HA 0.372 4.492 4.120 -0.001 0.000 0.291 5 V C -0.333 175.744 176.094 -0.028 0.000 1.018 5 V CA -1.077 61.238 62.300 0.026 0.000 0.842 5 V CB 1.506 33.334 31.823 0.009 0.000 0.996 5 V HN 0.692 nan 8.190 nan 0.000 0.426 6 K N 3.106 123.409 120.400 -0.162 0.000 2.138 6 K HA 0.676 4.996 4.320 -0.001 0.000 0.263 6 K C 0.248 176.764 176.600 -0.140 0.000 0.965 6 K CA -0.335 55.822 56.287 -0.215 0.000 0.868 6 K CB 1.624 33.837 32.500 -0.478 0.000 1.083 6 K HN 0.860 nan 8.250 nan 0.000 0.443 7 T N 0.110 114.640 114.554 -0.041 0.000 2.910 7 T HA 0.291 4.641 4.350 -0.001 0.000 0.279 7 T C 1.164 175.899 174.700 0.058 0.000 0.989 7 T CA -0.881 61.233 62.100 0.022 0.000 0.968 7 T CB 0.607 69.484 68.868 0.016 0.000 1.135 7 T HN 0.558 nan 8.240 nan 0.000 0.562 8 L N 0.845 122.108 121.223 0.067 0.000 2.599 8 L HA 0.114 4.453 4.340 -0.001 0.000 0.230 8 L C 2.277 179.171 176.870 0.039 0.000 1.141 8 L CA 0.790 55.669 54.840 0.066 0.000 0.877 8 L CB -0.501 41.589 42.059 0.051 0.000 1.009 8 L HN 0.987 nan 8.230 nan 0.000 0.447 9 T N -4.703 109.868 114.554 0.028 0.000 3.122 9 T HA 0.247 4.596 4.350 -0.001 0.000 0.250 9 T C 1.424 176.132 174.700 0.012 0.000 1.067 9 T CA 0.400 62.510 62.100 0.017 0.000 0.966 9 T CB 0.655 69.530 68.868 0.012 0.000 1.002 9 T HN 0.385 nan 8.240 nan 0.000 0.542 10 G N 1.685 110.494 108.800 0.015 0.000 2.179 10 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.260 10 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.260 10 G C -0.017 174.876 174.900 -0.011 0.000 0.977 10 G CA 0.344 45.446 45.100 0.003 0.000 0.641 10 G HN 0.900 nan 8.290 nan 0.000 0.533 11 K N 0.982 121.378 120.400 -0.008 0.000 2.298 11 K HA 0.528 4.848 4.320 -0.001 0.000 0.280 11 K C -0.462 176.127 176.600 -0.019 0.000 1.032 11 K CA 0.189 56.469 56.287 -0.010 0.000 0.958 11 K CB 0.477 32.976 32.500 -0.001 0.000 0.978 11 K HN 0.038 nan 8.250 nan 0.000 0.472 12 T N 5.243 119.787 114.554 -0.017 0.000 2.792 12 T HA 0.384 4.734 4.350 -0.001 0.000 0.280 12 T C -0.582 174.143 174.700 0.042 0.000 0.990 12 T CA -0.767 61.331 62.100 -0.003 0.000 0.960 12 T CB 0.634 69.476 68.868 -0.043 0.000 0.939 12 T HN 0.361 nan 8.240 nan 0.000 0.439 13 I N 3.494 124.101 120.570 0.063 0.000 2.331 13 I HA 0.308 4.477 4.170 -0.001 0.000 0.292 13 I C 0.795 176.989 176.117 0.128 0.000 0.998 13 I CA -0.736 60.604 61.300 0.067 0.000 1.267 13 I CB 0.665 38.684 38.000 0.032 0.000 1.386 13 I HN 0.540 nan 8.210 nan 0.000 0.476 14 T N 7.452 122.086 114.554 0.133 0.000 2.799 14 T HA 0.684 5.034 4.350 -0.001 0.000 0.286 14 T C 0.160 174.842 174.700 -0.029 0.000 0.973 14 T CA -0.438 61.713 62.100 0.085 0.000 1.035 14 T CB 1.163 70.118 68.868 0.145 0.000 0.932 14 T HN 0.276 nan 8.240 nan 0.000 0.469 15 L N 2.293 123.446 121.223 -0.117 0.000 2.370 15 L HA 0.580 4.920 4.340 -0.001 0.000 0.266 15 L C -0.175 176.617 176.870 -0.130 0.000 1.002 15 L CA -1.150 53.632 54.840 -0.096 0.000 0.818 15 L CB 2.249 44.255 42.059 -0.089 0.000 1.325 15 L HN 0.503 nan 8.230 nan 0.000 0.418 16 E N 2.424 122.570 120.200 -0.090 0.000 2.115 16 E HA 0.524 4.873 4.350 -0.001 0.000 0.282 16 E C -1.060 175.493 176.600 -0.077 0.000 0.987 16 E CA -0.465 55.882 56.400 -0.087 0.000 0.797 16 E CB 1.297 30.961 29.700 -0.059 0.000 1.086 16 E HN 0.377 nan 8.360 nan 0.000 0.397 17 V N 0.849 120.710 119.914 -0.089 0.000 3.167 17 V HA 0.725 4.845 4.120 -0.001 0.000 0.310 17 V C -0.834 175.219 176.094 -0.068 0.000 1.207 17 V CA -0.943 61.312 62.300 -0.075 0.000 1.059 17 V CB 2.196 33.966 31.823 -0.088 0.000 1.079 17 V HN 0.541 nan 8.190 nan 0.000 0.446 18 E N 0.805 120.972 120.200 -0.055 0.000 2.277 18 E HA 0.502 4.851 4.350 -0.001 0.000 0.266 18 E C -2.345 174.226 176.600 -0.048 0.000 0.901 18 E CA -2.032 54.340 56.400 -0.048 0.000 0.782 18 E CB 2.249 31.928 29.700 -0.035 0.000 1.228 18 E HN 0.508 nan 8.360 nan 0.000 0.424 19 P HA -0.154 nan 4.420 nan 0.000 0.216 19 P C 1.140 178.422 177.300 -0.031 0.000 1.150 19 P CA 1.426 64.500 63.100 -0.043 0.000 0.837 19 P CB 0.150 31.827 31.700 -0.038 0.000 0.786 20 S N -2.110 113.575 115.700 -0.026 0.000 2.595 20 S HA -0.052 4.418 4.470 -0.001 0.000 0.235 20 S C 0.606 175.197 174.600 -0.015 0.000 0.974 20 S CA 0.147 58.335 58.200 -0.020 0.000 0.942 20 S CB -1.148 62.041 63.200 -0.019 0.000 0.766 20 S HN 0.046 nan 8.310 nan 0.000 0.536 21 D N 3.540 123.929 120.400 -0.018 0.000 2.414 21 D HA 0.220 4.860 4.640 -0.001 0.000 0.242 21 D C 0.665 176.965 176.300 0.000 0.000 1.129 21 D CA 0.460 54.451 54.000 -0.014 0.000 0.885 21 D CB 1.237 42.023 40.800 -0.023 0.000 1.198 21 D HN 0.484 nan 8.370 nan 0.000 0.437 22 T N -0.683 113.874 114.554 0.006 0.000 2.868 22 T HA 0.151 4.501 4.350 -0.001 0.000 0.292 22 T C 1.794 176.511 174.700 0.028 0.000 1.028 22 T CA -0.880 61.234 62.100 0.022 0.000 1.059 22 T CB 0.770 69.649 68.868 0.018 0.000 0.991 22 T HN 0.123 nan 8.240 nan 0.000 0.531 23 I N 1.641 122.243 120.570 0.054 0.000 2.264 23 I HA -0.168 4.002 4.170 -0.001 0.000 0.248 23 I C 2.704 178.834 176.117 0.021 0.000 1.111 23 I CA 1.772 63.097 61.300 0.042 0.000 1.382 23 I CB -1.497 36.547 38.000 0.073 0.000 1.060 23 I HN 0.955 nan 8.210 nan 0.000 0.418 24 E N 1.013 121.228 120.200 0.024 0.000 2.118 24 E HA -0.278 4.072 4.350 -0.001 0.000 0.195 24 E C 1.904 178.508 176.600 0.006 0.000 0.992 24 E CA 1.510 57.919 56.400 0.014 0.000 0.804 24 E CB -0.650 29.059 29.700 0.015 0.000 0.741 24 E HN 0.491 nan 8.360 nan 0.000 0.458 25 N N 1.149 119.851 118.700 0.004 0.000 2.216 25 N HA -0.108 4.632 4.740 -0.001 0.000 0.183 25 N C 1.996 177.500 175.510 -0.010 0.000 1.017 25 N CA 1.282 54.330 53.050 -0.003 0.000 0.861 25 N CB 0.146 38.630 38.487 -0.005 0.000 0.986 25 N HN 0.145 nan 8.380 nan 0.000 0.428 26 V N 1.819 121.726 119.914 -0.012 0.000 2.343 26 V HA -0.186 3.933 4.120 -0.001 0.000 0.247 26 V C 2.339 178.425 176.094 -0.015 0.000 1.051 26 V CA 1.490 63.778 62.300 -0.020 0.000 1.036 26 V CB -0.449 31.358 31.823 -0.027 0.000 0.654 26 V HN 0.298 nan 8.190 nan 0.000 0.451 27 K N 0.568 120.963 120.400 -0.008 0.000 2.103 27 K HA -0.184 4.136 4.320 -0.001 0.000 0.207 27 K C 2.323 178.921 176.600 -0.004 0.000 1.048 27 K CA 1.562 57.847 56.287 -0.004 0.000 0.930 27 K CB -0.481 32.020 32.500 0.001 0.000 0.716 27 K HN 0.489 nan 8.250 nan 0.000 0.444 28 A N 1.950 124.768 122.820 -0.004 0.000 1.902 28 A HA -0.218 4.102 4.320 -0.001 0.000 0.217 28 A C 1.922 179.502 177.584 -0.007 0.000 1.181 28 A CA 1.622 53.657 52.037 -0.004 0.000 0.623 28 A CB -0.324 18.674 19.000 -0.004 0.000 0.818 28 A HN 0.208 nan 8.150 nan 0.000 0.443 29 K N -0.496 119.898 120.400 -0.011 0.000 2.057 29 K HA -0.065 4.255 4.320 -0.001 0.000 0.207 29 K C 1.794 178.387 176.600 -0.011 0.000 1.049 29 K CA 1.559 57.838 56.287 -0.014 0.000 0.931 29 K CB -0.359 32.127 32.500 -0.022 0.000 0.714 29 K HN 0.553 nan 8.250 nan 0.000 0.440 30 I N 1.141 121.706 120.570 -0.010 0.000 2.252 30 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 30 I C 2.855 178.971 176.117 -0.002 0.000 1.102 30 I CA 1.158 62.455 61.300 -0.005 0.000 1.385 30 I CB -0.311 37.686 38.000 -0.004 0.000 1.064 30 I HN 0.305 nan 8.210 nan 0.000 0.414 31 Q N 1.055 120.854 119.800 -0.002 0.000 2.096 31 Q HA -0.272 4.068 4.340 -0.001 0.000 0.204 31 Q C 1.633 177.633 176.000 -0.001 0.000 0.982 31 Q CA 2.016 57.819 55.803 -0.000 0.000 0.850 31 Q CB -0.028 28.710 28.738 -0.000 0.000 0.901 31 Q HN 0.435 nan 8.270 nan 0.000 0.422 32 D N 0.360 120.758 120.400 -0.002 0.000 2.117 32 D HA -0.117 4.523 4.640 -0.001 0.000 0.197 32 D C 1.668 177.967 176.300 -0.001 0.000 0.987 32 D CA 1.161 55.159 54.000 -0.003 0.000 0.829 32 D CB 0.014 40.811 40.800 -0.005 0.000 0.961 32 D HN 0.243 nan 8.370 nan 0.000 0.460 33 K N -0.169 120.231 120.400 -0.001 0.000 2.167 33 K HA -0.025 4.295 4.320 -0.001 0.000 0.203 33 K C 1.120 177.722 176.600 0.003 0.000 1.052 33 K CA 0.784 57.072 56.287 0.001 0.000 0.956 33 K CB 0.441 32.942 32.500 0.001 0.000 0.735 33 K HN -0.005 nan 8.250 nan 0.000 0.451 34 E N -1.583 118.619 120.200 0.003 0.000 2.572 34 E HA 0.105 4.455 4.350 -0.001 0.000 0.220 34 E C 0.728 177.330 176.600 0.004 0.000 0.945 34 E CA 0.520 56.922 56.400 0.004 0.000 1.070 34 E CB 1.521 31.224 29.700 0.005 0.000 1.090 34 E HN 0.366 nan 8.360 nan 0.000 0.506 35 G N 1.971 110.772 108.800 0.003 0.000 2.162 35 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.260 35 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.260 35 G C 0.200 175.101 174.900 0.003 0.000 0.976 35 G CA 0.174 45.276 45.100 0.003 0.000 0.655 35 G HN 0.153 nan 8.290 nan 0.000 0.533 36 I N 1.354 121.926 120.570 0.003 0.000 2.352 36 I HA 0.318 4.488 4.170 -0.001 0.000 0.290 36 I C -1.912 174.207 176.117 0.004 0.000 1.036 36 I CA -3.608 57.694 61.300 0.004 0.000 1.336 36 I CB 0.475 38.478 38.000 0.006 0.000 1.407 36 I HN -0.156 nan 8.210 nan 0.000 0.497 37 P HA 0.129 nan 4.420 nan 0.000 0.268 37 P C -1.918 175.385 177.300 0.004 0.000 1.204 37 P CA -0.886 62.216 63.100 0.004 0.000 0.768 37 P CB 0.178 31.880 31.700 0.004 0.000 0.842 38 P HA -0.229 nan 4.420 nan 0.000 0.217 38 P C 0.908 178.212 177.300 0.006 0.000 1.148 38 P CA 1.565 64.667 63.100 0.005 0.000 0.828 38 P CB -0.194 31.509 31.700 0.004 0.000 0.783 39 D N -1.048 119.356 120.400 0.006 0.000 2.348 39 D HA -0.161 4.479 4.640 -0.001 0.000 0.216 39 D C 1.425 177.730 176.300 0.007 0.000 0.970 39 D CA 1.063 55.068 54.000 0.007 0.000 0.889 39 D CB -0.979 39.825 40.800 0.007 0.000 0.912 39 D HN 0.260 nan 8.370 nan 0.000 0.524 40 Q N -0.634 119.171 119.800 0.007 0.000 2.319 40 Q HA 0.147 4.487 4.340 -0.001 0.000 0.202 40 Q C -0.004 176.001 176.000 0.009 0.000 0.896 40 Q CA -0.011 55.796 55.803 0.008 0.000 0.942 40 Q CB 0.483 29.225 28.738 0.007 0.000 1.083 40 Q HN 0.413 nan 8.270 nan 0.000 0.510 41 Q N 0.728 120.533 119.800 0.008 0.000 2.257 41 Q HA 0.467 4.807 4.340 -0.001 0.000 0.255 41 Q C -0.808 175.198 176.000 0.009 0.000 0.920 41 Q CA -0.284 55.525 55.803 0.009 0.000 0.927 41 Q CB 1.380 30.122 28.738 0.007 0.000 1.229 41 Q HN -0.099 nan 8.270 nan 0.000 0.433 42 R N 2.069 122.576 120.500 0.012 0.000 2.409 42 R HA 0.446 4.786 4.340 -0.001 0.000 0.313 42 R C -1.077 175.231 176.300 0.014 0.000 0.953 42 R CA -0.200 55.906 56.100 0.010 0.000 0.849 42 R CB 1.088 31.396 30.300 0.012 0.000 1.171 42 R HN 0.480 nan 8.270 nan 0.000 0.458 43 L N 4.395 125.618 121.223 0.001 0.000 2.325 43 L HA 0.589 4.928 4.340 -0.001 0.000 0.279 43 L C -0.376 176.487 176.870 -0.012 0.000 1.054 43 L CA -0.774 54.066 54.840 -0.000 0.000 0.804 43 L CB 1.235 43.279 42.059 -0.024 0.000 1.200 43 L HN 0.468 nan 8.230 nan 0.000 0.436 44 I N 2.429 123.020 120.570 0.036 0.000 2.545 44 I HA 0.476 4.646 4.170 -0.001 0.000 0.292 44 I C -1.097 175.098 176.117 0.129 0.000 1.040 44 I CA -0.266 61.057 61.300 0.038 0.000 1.068 44 I CB 2.199 40.229 38.000 0.050 0.000 1.251 44 I HN 0.311 nan 8.210 nan 0.000 0.424 45 F N 5.467 125.354 119.950 -0.105 0.000 2.605 45 F HA 0.622 5.148 4.527 -0.001 0.000 0.320 45 F C 0.226 176.011 175.800 -0.025 0.000 1.159 45 F CA -0.488 57.480 58.000 -0.053 0.000 0.999 45 F CB 1.775 40.724 39.000 -0.085 0.000 1.258 45 F HN 0.661 nan 8.300 nan 0.000 0.464 46 A N 3.768 126.116 122.820 -0.786 0.000 2.687 46 A HA 0.205 4.525 4.320 -0.001 0.000 0.299 46 A C 1.598 179.065 177.584 -0.195 0.000 1.497 46 A CA 1.545 53.260 52.037 -0.538 0.000 0.751 46 A CB -2.148 16.549 19.000 -0.505 0.000 1.048 46 A HN 2.788 nan 8.150 nan 0.000 0.464 47 G N -1.975 106.734 108.800 -0.152 0.000 2.179 47 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.260 47 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.260 47 G C 0.025 174.905 174.900 -0.033 0.000 0.977 47 G CA 1.163 46.215 45.100 -0.080 0.000 0.641 47 G HN 1.315 nan 8.290 nan 0.000 0.533 48 K N 0.360 120.747 120.400 -0.022 0.000 2.324 48 K HA 0.503 4.823 4.320 -0.001 0.000 0.253 48 K C 0.103 176.680 176.600 -0.039 0.000 0.932 48 K CA -0.672 55.621 56.287 0.010 0.000 0.799 48 K CB 1.628 34.186 32.500 0.097 0.000 1.154 48 K HN 0.246 nan 8.250 nan 0.000 0.425 49 Q N 2.432 122.220 119.800 -0.020 0.000 2.314 49 Q HA 0.215 4.554 4.340 -0.001 0.000 0.258 49 Q C -0.477 175.477 176.000 -0.077 0.000 0.954 49 Q CA -0.163 55.618 55.803 -0.037 0.000 0.890 49 Q CB 0.726 29.462 28.738 -0.003 0.000 1.210 49 Q HN 0.327 nan 8.270 nan 0.000 0.410 50 L N 2.372 123.505 121.223 -0.151 0.000 2.326 50 L HA 0.289 4.629 4.340 -0.001 0.000 0.278 50 L C 0.299 177.173 176.870 0.008 0.000 1.092 50 L CA -0.272 54.415 54.840 -0.255 0.000 0.810 50 L CB 0.572 42.391 42.059 -0.400 0.000 1.153 50 L HN 0.486 nan 8.230 nan 0.000 0.439 51 E N 1.608 121.915 120.200 0.178 0.000 2.249 51 E HA 0.055 4.404 4.350 -0.001 0.000 0.280 51 E C -0.228 176.454 176.600 0.137 0.000 1.016 51 E CA -0.685 55.807 56.400 0.153 0.000 0.830 51 E CB 1.700 31.508 29.700 0.179 0.000 1.081 51 E HN 0.508 nan 8.360 nan 0.000 0.395 52 D N 2.656 123.103 120.400 0.079 0.000 2.133 52 D HA -0.129 4.510 4.640 -0.001 0.000 0.195 52 D C 1.731 178.065 176.300 0.057 0.000 0.997 52 D CA 1.259 55.293 54.000 0.057 0.000 0.840 52 D CB -0.138 40.684 40.800 0.036 0.000 0.947 52 D HN 0.692 nan 8.370 nan 0.000 0.452 53 G N -0.268 108.564 108.800 0.053 0.000 2.920 53 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.208 53 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.208 53 G C 0.825 175.747 174.900 0.036 0.000 1.159 53 G CA -0.142 44.980 45.100 0.037 0.000 0.784 53 G HN 0.113 nan 8.290 nan 0.000 0.535 54 R N -0.118 120.423 120.500 0.068 0.000 2.553 54 R HA 0.508 4.847 4.340 -0.001 0.000 0.263 54 R C 0.282 176.627 176.300 0.075 0.000 1.066 54 R CA -0.159 55.968 56.100 0.044 0.000 1.135 54 R CB 0.790 31.108 30.300 0.031 0.000 1.148 54 R HN 0.213 nan 8.270 nan 0.000 0.558 55 T N -2.203 112.366 114.554 0.026 0.000 2.952 55 T HA 0.283 4.633 4.350 -0.001 0.000 0.286 55 T C 1.565 176.325 174.700 0.100 0.000 1.024 55 T CA -0.919 61.206 62.100 0.041 0.000 1.029 55 T CB 0.856 69.721 68.868 -0.005 0.000 1.094 55 T HN 0.420 nan 8.240 nan 0.000 0.515 56 L N 1.164 122.428 121.223 0.067 0.000 2.043 56 L HA -0.149 4.190 4.340 -0.001 0.000 0.212 56 L C 3.158 180.043 176.870 0.024 0.000 1.075 56 L CA 1.929 56.796 54.840 0.045 0.000 0.752 56 L CB -0.857 41.176 42.059 -0.043 0.000 0.891 56 L HN 0.964 nan 8.230 nan 0.000 0.432 57 S N -1.032 114.663 115.700 -0.009 0.000 2.399 57 S HA -0.194 4.276 4.470 -0.001 0.000 0.231 57 S C 1.513 176.088 174.600 -0.040 0.000 1.022 57 S CA 1.249 59.435 58.200 -0.024 0.000 0.983 57 S CB -0.472 62.710 63.200 -0.029 0.000 0.803 57 S HN 0.384 nan 8.310 nan 0.000 0.480 58 D N 0.866 121.207 120.400 -0.099 0.000 2.221 58 D HA -0.099 4.541 4.640 -0.001 0.000 0.204 58 D C 0.825 176.953 176.300 -0.287 0.000 0.982 58 D CA 1.208 55.061 54.000 -0.244 0.000 0.857 58 D CB -0.360 40.188 40.800 -0.420 0.000 0.934 58 D HN 0.629 nan 8.370 nan 0.000 0.475 59 Y N -0.439 119.876 120.300 0.025 0.000 2.485 59 Y HA 0.126 4.675 4.550 -0.000 0.000 0.260 59 Y C 0.699 176.678 175.900 0.133 0.000 1.173 59 Y CA -0.408 57.750 58.100 0.097 0.000 1.252 59 Y CB -0.029 38.499 38.460 0.112 0.000 1.123 59 Y HN -0.191 nan 8.280 nan 0.000 0.524 60 N N 0.647 119.437 118.700 0.150 0.000 2.741 60 N HA -0.234 4.506 4.740 -0.001 0.000 0.250 60 N C -0.773 174.743 175.510 0.010 0.000 1.115 60 N CA 0.347 53.468 53.050 0.118 0.000 0.724 60 N CB -1.514 37.086 38.487 0.189 0.000 1.090 60 N HN 0.380 nan 8.380 nan 0.000 0.558 61 I N 0.923 121.357 120.570 -0.227 0.000 2.517 61 I HA 0.023 4.193 4.170 -0.001 0.000 0.285 61 I C 1.078 177.065 176.117 -0.217 0.000 1.106 61 I CA 0.435 61.435 61.300 -0.501 0.000 1.402 61 I CB 0.566 38.210 38.000 -0.594 0.000 1.399 61 I HN 0.213 nan 8.210 nan 0.000 0.535 62 Q N 4.684 124.387 119.800 -0.163 0.000 2.873 62 Q HA 0.398 4.737 4.340 -0.001 0.000 0.297 62 Q C -0.554 175.399 176.000 -0.079 0.000 1.064 62 Q CA -1.218 54.540 55.803 -0.075 0.000 0.816 62 Q CB 1.773 30.505 28.738 -0.009 0.000 1.481 62 Q HN 0.404 nan 8.270 nan 0.000 0.488 63 K N 1.000 121.370 120.400 -0.050 0.000 2.451 63 K HA -0.088 4.232 4.320 -0.001 0.000 0.280 63 K C -0.654 175.929 176.600 -0.028 0.000 1.020 63 K CA 0.770 57.021 56.287 -0.059 0.000 1.008 63 K CB 0.131 32.611 32.500 -0.032 0.000 0.917 63 K HN 0.586 nan 8.250 nan 0.000 0.478 64 E N 0.632 120.780 120.200 -0.087 0.000 2.971 64 E HA -0.199 4.151 4.350 -0.001 0.000 0.278 64 E C -0.936 175.767 176.600 0.170 0.000 1.009 64 E CA 0.728 57.148 56.400 0.034 0.000 0.862 64 E CB -1.078 28.749 29.700 0.212 0.000 1.436 64 E HN 0.549 nan 8.360 nan 0.000 0.434 65 S N 0.485 116.214 115.700 0.050 0.000 2.562 65 S HA 0.239 4.708 4.470 -0.001 0.000 0.281 65 S C 0.266 174.983 174.600 0.195 0.000 1.333 65 S CA 0.010 58.285 58.200 0.126 0.000 1.052 65 S CB 1.149 64.290 63.200 -0.099 0.000 0.884 65 S HN 0.160 nan 8.310 nan 0.000 0.506 66 T N 4.194 118.951 114.554 0.339 0.000 2.772 66 T HA 0.457 4.807 4.350 -0.001 0.000 0.288 66 T C -0.407 174.504 174.700 0.353 0.000 0.994 66 T CA -0.549 61.732 62.100 0.302 0.000 0.951 66 T CB 0.436 69.444 68.868 0.234 0.000 0.933 66 T HN 0.163 nan 8.240 nan 0.000 0.447 67 L N 2.945 124.304 121.223 0.227 0.000 2.416 67 L HA 0.540 4.880 4.340 -0.001 0.000 0.262 67 L C 0.200 177.111 176.870 0.068 0.000 1.093 67 L CA -0.470 54.517 54.840 0.245 0.000 0.801 67 L CB 0.573 42.695 42.059 0.105 0.000 1.191 67 L HN 0.626 nan 8.230 nan 0.000 0.459 68 H N 0.190 119.315 119.070 0.092 0.000 2.573 68 H HA 0.732 5.287 4.556 -0.001 0.000 0.351 68 H C -1.153 174.193 175.328 0.030 0.000 1.163 68 H CA -0.615 55.462 56.048 0.050 0.000 1.205 68 H CB 1.843 31.622 29.762 0.028 0.000 1.605 68 H HN 0.348 nan 8.280 nan 0.000 0.525 69 L N 2.526 123.820 121.223 0.117 0.000 2.406 69 L HA 0.556 4.896 4.340 -0.001 0.000 0.272 69 L C -1.619 175.291 176.870 0.065 0.000 0.980 69 L CA -0.559 54.321 54.840 0.065 0.000 0.831 69 L CB 1.322 43.399 42.059 0.031 0.000 1.253 69 L HN 0.442 nan 8.230 nan 0.000 0.406 70 V N 5.426 125.369 119.914 0.049 0.000 2.628 70 V HA 0.545 4.665 4.120 -0.001 0.000 0.306 70 V C -0.420 175.688 176.094 0.023 0.000 1.045 70 V CA -0.707 61.614 62.300 0.036 0.000 0.905 70 V CB 1.745 33.586 31.823 0.030 0.000 0.997 70 V HN 0.546 nan 8.190 nan 0.000 0.436 71 L N 4.042 125.277 121.223 0.019 0.000 2.325 71 L HA 0.529 4.869 4.340 -0.001 0.000 0.279 71 L C 0.647 177.524 176.870 0.012 0.000 1.054 71 L CA -0.154 54.694 54.840 0.014 0.000 0.804 71 L CB 1.059 43.125 42.059 0.013 0.000 1.200 71 L HN 0.519 nan 8.230 nan 0.000 0.436 72 R N 2.865 123.371 120.500 0.010 0.000 2.537 72 R HA 0.308 4.648 4.340 -0.001 0.000 0.280 72 R C -0.754 175.550 176.300 0.007 0.000 1.058 72 R CA -0.333 55.772 56.100 0.008 0.000 1.057 72 R CB 0.266 30.570 30.300 0.008 0.000 0.973 72 R HN 0.474 nan 8.270 nan 0.000 0.438 73 L N 2.359 123.586 121.223 0.006 0.000 2.350 73 L HA 0.600 4.940 4.340 -0.001 0.000 0.275 73 L C 0.843 177.716 176.870 0.005 0.000 1.099 73 L CA -0.003 54.841 54.840 0.006 0.000 0.808 73 L CB 1.116 43.179 42.059 0.005 0.000 1.149 73 L HN 0.873 nan 8.230 nan 0.000 0.442 74 R N 0.000 120.503 120.500 0.005 0.000 0.000 74 R HA 0.000 4.340 4.340 -0.001 0.000 0.000 74 R CA 0.000 nan 56.100 nan 0.000 0.000 74 R CB 0.000 nan 30.300 nan 0.000 0.000 74 R HN 0.000 nan 8.270 nan 0.000 0.000