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 2hgu_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MPKMKTHKGA KKRVKITASG KVVAMKTGKR HLNWQKSGKE IRQKGRKFVL DATA SEQUENCE AKPEAERIKL LLPY 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 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 P HA 0.171 nan 4.420 nan 0.000 0.262 2 P C 0.425 177.734 177.300 0.015 0.000 1.199 2 P CA 0.573 63.678 63.100 0.010 0.000 0.763 2 P CB 1.444 33.150 31.700 0.010 0.000 0.790 3 K N 3.676 124.081 120.400 0.009 0.000 2.008 3 K HA -0.059 4.261 4.320 -0.000 0.000 0.226 3 K C 0.226 176.842 176.600 0.027 0.000 0.994 3 K CA 1.242 57.531 56.287 0.004 0.000 1.069 3 K CB -0.093 32.400 32.500 -0.011 0.000 0.760 3 K HN 0.453 nan 8.250 nan 0.000 0.465 4 M N 0.479 120.093 119.600 0.023 0.000 4.030 4 M HA -0.119 4.361 4.480 -0.000 0.000 0.157 4 M C -1.123 175.104 176.300 -0.121 0.000 1.529 4 M CA 0.412 55.779 55.300 0.112 0.000 1.092 4 M CB -2.123 30.674 32.600 0.328 0.000 1.345 4 M HN 0.714 nan 8.290 nan 0.000 0.213 5 K N -1.021 119.288 120.400 -0.152 0.000 2.551 5 K HA -0.141 4.179 4.320 -0.000 0.000 0.261 5 K C 0.327 176.617 176.600 -0.517 0.000 1.036 5 K CA 1.482 57.619 56.287 -0.249 0.000 1.078 5 K CB 0.033 32.450 32.500 -0.140 0.000 0.757 5 K HN 0.672 nan 8.250 nan 0.000 0.456 6 T N 2.270 116.663 114.554 -0.268 0.000 4.280 6 T HA 0.052 4.402 4.350 -0.000 0.000 0.245 6 T C 0.852 175.472 174.700 -0.133 0.000 1.100 6 T CA 0.266 62.235 62.100 -0.218 0.000 1.137 6 T CB -0.893 67.925 68.868 -0.084 0.000 1.296 6 T HN 0.641 nan 8.240 nan 0.000 0.998 7 H N 1.122 120.194 119.070 0.003 0.000 2.383 7 H HA -0.244 4.312 4.556 0.000 0.000 0.286 7 H C 2.133 177.511 175.328 0.083 0.000 1.126 7 H CA 2.050 58.112 56.048 0.024 0.000 1.182 7 H CB 0.082 29.856 29.762 0.020 0.000 1.352 7 H HN 0.372 nan 8.280 nan 0.000 0.480 8 K N 0.140 120.623 120.400 0.139 0.000 1.963 8 K HA -0.073 4.247 4.320 -0.000 0.000 0.216 8 K C 2.652 179.309 176.600 0.095 0.000 1.045 8 K CA 1.259 57.609 56.287 0.105 0.000 0.954 8 K CB -1.088 31.449 32.500 0.063 0.000 0.732 8 K HN 0.379 nan 8.250 nan 0.000 0.442 9 G N 0.719 109.553 108.800 0.056 0.000 2.596 9 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.223 9 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.223 9 G C 1.610 176.573 174.900 0.105 0.000 1.120 9 G CA 1.886 47.021 45.100 0.059 0.000 0.752 9 G HN 0.422 nan 8.290 nan 0.000 0.596 10 A N 1.165 124.082 122.820 0.162 0.000 1.841 10 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 10 A C 2.327 180.141 177.584 0.382 0.000 1.199 10 A CA 2.228 54.481 52.037 0.360 0.000 0.621 10 A CB -0.501 18.696 19.000 0.328 0.000 0.835 10 A HN 0.441 nan 8.150 nan 0.000 0.445 11 K N -0.095 120.491 120.400 0.310 0.000 2.147 11 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 11 K C 0.946 177.560 176.600 0.024 0.000 1.049 11 K CA 1.129 57.469 56.287 0.088 0.000 0.936 11 K CB -0.152 32.417 32.500 0.115 0.000 0.722 11 K HN 0.303 nan 8.250 nan 0.000 0.446 12 K N 1.894 122.330 120.400 0.060 0.000 2.250 12 K HA 0.076 4.396 4.320 -0.000 0.000 0.285 12 K C -0.443 176.175 176.600 0.030 0.000 1.097 12 K CA -0.076 56.234 56.287 0.039 0.000 0.913 12 K CB 0.262 32.791 32.500 0.049 0.000 1.179 12 K HN 0.071 nan 8.250 nan 0.000 0.462 13 R N 0.641 121.141 120.500 0.001 0.000 3.349 13 R HA -0.308 4.032 4.340 -0.000 0.000 0.642 13 R C -0.233 176.067 176.300 -0.001 0.000 0.241 13 R CA 1.214 57.306 56.100 -0.014 0.000 1.971 13 R CB -1.075 29.221 30.300 -0.005 0.000 0.807 13 R HN 0.430 nan 8.270 nan 0.000 0.642 14 V N 0.119 120.020 119.914 -0.021 0.000 5.931 14 V HA -0.180 3.940 4.120 -0.000 0.000 0.317 14 V C -0.867 175.225 176.094 -0.004 0.000 0.562 14 V CA 1.156 63.449 62.300 -0.011 0.000 1.035 14 V CB -0.991 30.865 31.823 0.055 0.000 1.148 14 V HN 0.465 nan 8.190 nan 0.000 0.523 15 K N 2.863 123.210 120.400 -0.089 0.000 2.371 15 K HA 0.791 5.111 4.320 -0.000 0.000 0.251 15 K C -0.746 175.781 176.600 -0.121 0.000 0.934 15 K CA -0.865 55.386 56.287 -0.060 0.000 0.798 15 K CB 2.596 35.052 32.500 -0.073 0.000 1.204 15 K HN 0.304 nan 8.250 nan 0.000 0.427 16 I N 1.453 121.993 120.570 -0.051 0.000 2.354 16 I HA 0.125 4.295 4.170 -0.000 0.000 0.286 16 I C 0.460 176.562 176.117 -0.025 0.000 1.007 16 I CA -0.672 60.595 61.300 -0.056 0.000 1.167 16 I CB 1.086 39.081 38.000 -0.008 0.000 1.320 16 I HN 0.508 nan 8.210 nan 0.000 0.458 17 T N 2.283 116.817 114.554 -0.034 0.000 2.799 17 T HA 0.390 4.740 4.350 -0.000 0.000 0.296 17 T C 1.086 175.791 174.700 0.008 0.000 0.947 17 T CA -0.560 61.534 62.100 -0.009 0.000 1.141 17 T CB 1.014 69.879 68.868 -0.004 0.000 0.891 17 T HN 0.705 nan 8.240 nan 0.000 0.533 18 A N 3.302 126.130 122.820 0.013 0.000 2.028 18 A HA 0.129 4.449 4.320 -0.000 0.000 0.207 18 A C 2.043 179.641 177.584 0.024 0.000 1.396 18 A CA 0.432 52.480 52.037 0.019 0.000 1.257 18 A CB -1.300 17.711 19.000 0.017 0.000 0.752 18 A HN 1.095 nan 8.150 nan 0.000 0.549 19 S N -1.837 113.881 115.700 0.030 0.000 2.503 19 S HA 0.402 4.872 4.470 -0.000 0.000 0.217 19 S C 1.203 175.833 174.600 0.050 0.000 0.999 19 S CA 0.757 58.979 58.200 0.037 0.000 0.914 19 S CB -0.047 63.178 63.200 0.042 0.000 0.782 19 S HN 1.929 nan 8.310 nan 0.000 0.520 20 G N 0.622 109.456 108.800 0.057 0.000 2.237 20 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.153 20 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.153 20 G C -0.439 174.541 174.900 0.133 0.000 1.039 20 G CA -0.378 44.768 45.100 0.075 0.000 0.719 20 G HN 0.531 nan 8.290 nan 0.000 0.491 21 K N -0.717 119.750 120.400 0.112 0.000 2.502 21 K HA 0.693 5.013 4.320 -0.000 0.000 0.257 21 K C -0.766 175.708 176.600 -0.211 0.000 0.938 21 K CA -0.843 55.564 56.287 0.199 0.000 0.819 21 K CB 3.142 35.869 32.500 0.378 0.000 1.333 21 K HN 0.077 nan 8.250 nan 0.000 0.434 22 V N 2.339 121.706 119.914 -0.911 0.000 2.628 22 V HA 0.549 4.669 4.120 -0.000 0.000 0.306 22 V C -0.503 174.628 176.094 -1.606 0.000 1.045 22 V CA -0.785 60.886 62.300 -1.049 0.000 0.905 22 V CB 1.983 33.481 31.823 -0.542 0.000 0.997 22 V HN 0.498 nan 8.190 nan 0.000 0.436 23 V N 2.135 121.637 119.914 -0.687 0.000 3.126 23 V HA 1.014 5.134 4.120 -0.000 0.000 0.314 23 V C -0.168 175.810 176.094 -0.192 0.000 1.138 23 V CA -0.253 61.792 62.300 -0.425 0.000 1.034 23 V CB 2.306 33.987 31.823 -0.236 0.000 1.075 23 V HN 1.115 nan 8.190 nan 0.000 0.442 24 A N 2.129 124.904 122.820 -0.076 0.000 2.587 24 A HA 0.801 5.121 4.320 -0.000 0.000 0.293 24 A C -0.653 176.929 177.584 -0.003 0.000 1.087 24 A CA -0.797 51.224 52.037 -0.027 0.000 0.692 24 A CB 1.530 20.534 19.000 0.007 0.000 1.291 24 A HN 0.641 nan 8.150 nan 0.000 0.407 25 M N 1.221 120.819 119.600 -0.004 0.000 2.216 25 M HA -0.028 4.452 4.480 -0.000 0.000 0.317 25 M C 1.293 177.602 176.300 0.015 0.000 1.015 25 M CA 0.733 56.032 55.300 -0.001 0.000 1.045 25 M CB -0.434 32.166 32.600 -0.001 0.000 1.538 25 M HN 0.868 nan 8.290 nan 0.000 0.440 26 K N 0.693 121.097 120.400 0.007 0.000 2.152 26 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 26 K C 1.115 177.730 176.600 0.025 0.000 1.048 26 K CA 1.654 57.948 56.287 0.012 0.000 0.933 26 K CB -0.343 32.152 32.500 -0.007 0.000 0.721 26 K HN 0.979 nan 8.250 nan 0.000 0.447 27 T N -0.724 113.851 114.554 0.034 0.000 5.558 27 T HA -0.249 4.101 4.350 -0.000 0.000 0.348 27 T C 1.173 175.923 174.700 0.083 0.000 0.852 27 T CA 1.231 63.372 62.100 0.068 0.000 2.064 27 T CB -1.677 67.234 68.868 0.072 0.000 2.369 27 T HN 0.497 nan 8.240 nan 0.000 0.983 28 G N 0.020 108.848 108.800 0.047 0.000 2.527 28 G HA2 0.094 4.053 3.960 -0.000 0.000 0.219 28 G HA3 0.094 4.053 3.960 -0.000 0.000 0.219 28 G C 1.159 176.101 174.900 0.070 0.000 1.117 28 G CA 1.131 46.257 45.100 0.043 0.000 0.759 28 G HN 0.726 nan 8.290 nan 0.000 0.556 29 K N -2.158 118.311 120.400 0.115 0.000 3.026 29 K HA 0.101 4.421 4.320 -0.000 0.000 0.287 29 K C 0.751 177.727 176.600 0.627 0.000 2.775 29 K CA -0.847 55.625 56.287 0.308 0.000 1.542 29 K CB 0.555 32.827 32.500 -0.381 0.000 3.003 29 K HN 0.040 nan 8.250 nan 0.000 0.353 30 R N 1.434 122.016 120.500 0.136 0.000 2.212 30 R HA -0.244 4.096 4.340 -0.000 0.000 0.323 30 R C -0.409 176.401 176.300 0.850 0.000 0.986 30 R CA 1.566 57.901 56.100 0.392 0.000 1.031 30 R CB -0.298 30.050 30.300 0.080 0.000 0.772 30 R HN 0.519 nan 8.270 nan 0.000 0.427 31 H N -0.520 118.847 119.070 0.496 0.000 2.527 31 H HA -0.205 4.351 4.556 -0.000 0.000 0.321 31 H C -0.093 175.315 175.328 0.134 0.000 1.092 31 H CA 1.389 57.589 56.048 0.254 0.000 1.118 31 H CB -0.722 29.128 29.762 0.147 0.000 1.536 31 H HN 0.405 nan 8.280 nan 0.000 0.407 32 L N -1.927 119.278 121.223 -0.031 0.000 2.604 32 L HA 0.206 4.546 4.340 -0.000 0.000 0.150 32 L C 1.238 177.760 176.870 -0.580 0.000 1.292 32 L CA -0.042 54.601 54.840 -0.329 0.000 0.977 32 L CB -0.112 41.757 42.059 -0.317 0.000 1.943 32 L HN 0.132 nan 8.230 nan 0.000 0.508 33 N N -1.207 116.769 118.700 -1.206 0.000 2.761 33 N HA 0.260 5.000 4.740 -0.000 0.000 0.246 33 N C -0.900 174.159 175.510 -0.751 0.000 1.512 33 N CA -0.026 52.518 53.050 -0.844 0.000 0.949 33 N CB 0.227 38.197 38.487 -0.862 0.000 1.818 33 N HN 0.420 nan 8.380 nan 0.000 0.380 34 W N -0.185 121.118 121.300 0.006 0.000 2.387 34 W HA -0.112 4.548 4.660 -0.000 0.000 0.360 34 W C 0.531 177.055 176.519 0.008 0.000 1.416 34 W CA -0.451 56.900 57.345 0.011 0.000 0.582 34 W CB -1.896 27.576 29.460 0.020 0.000 2.551 34 W HN 0.299 nan 8.180 nan 0.000 1.013 35 Q N 0.735 120.665 119.800 0.215 0.000 2.268 35 Q HA -0.198 4.142 4.340 -0.000 0.000 0.210 35 Q C 1.998 178.095 176.000 0.162 0.000 0.988 35 Q CA 2.194 58.076 55.803 0.130 0.000 0.883 35 Q CB -0.175 28.616 28.738 0.089 0.000 0.911 35 Q HN 0.234 nan 8.270 nan 0.000 0.430 36 K N -0.693 119.857 120.400 0.250 0.000 2.206 36 K HA -0.349 3.971 4.320 -0.000 0.000 0.105 36 K C 0.869 177.518 176.600 0.081 0.000 0.977 36 K CA 2.269 58.665 56.287 0.181 0.000 0.623 36 K CB -1.369 31.239 32.500 0.180 0.000 0.469 36 K HN 0.498 nan 8.250 nan 0.000 1.017 37 S N -6.026 109.702 115.700 0.046 0.000 6.684 37 S HA 0.306 4.776 4.470 -0.000 0.000 0.125 37 S C 0.670 175.267 174.600 -0.004 0.000 1.465 37 S CA 0.277 58.489 58.200 0.020 0.000 1.009 37 S CB -0.555 62.651 63.200 0.010 0.000 1.265 37 S HN 1.013 nan 8.310 nan 0.000 0.505 38 G N 1.848 110.634 108.800 -0.024 0.000 3.088 38 G HA2 0.482 4.442 3.960 -0.000 0.000 0.197 38 G HA3 0.482 4.442 3.960 -0.000 0.000 0.197 38 G C 0.699 175.567 174.900 -0.054 0.000 1.611 38 G CA 0.950 46.030 45.100 -0.034 0.000 0.771 38 G HN 1.188 nan 8.290 nan 0.000 0.789 39 K N 0.903 121.278 120.400 -0.042 0.000 3.139 39 K HA -0.409 3.911 4.320 -0.000 0.000 0.194 39 K C 1.672 178.233 176.600 -0.065 0.000 0.880 39 K CA 2.927 59.186 56.287 -0.045 0.000 0.775 39 K CB -1.396 31.082 32.500 -0.037 0.000 1.651 39 K HN 0.690 nan 8.250 nan 0.000 0.557 40 E N 1.292 121.438 120.200 -0.090 0.000 2.033 40 E HA -0.074 4.276 4.350 -0.000 0.000 0.189 40 E C 2.288 178.792 176.600 -0.161 0.000 0.979 40 E CA 1.001 57.321 56.400 -0.133 0.000 0.802 40 E CB -0.344 29.251 29.700 -0.175 0.000 0.763 40 E HN 0.417 nan 8.360 nan 0.000 0.449 41 I N 1.618 122.092 120.570 -0.160 0.000 3.018 41 I HA -0.194 3.976 4.170 -0.000 0.000 0.277 41 I C 2.422 178.479 176.117 -0.101 0.000 1.293 41 I CA 1.005 62.215 61.300 -0.150 0.000 1.427 41 I CB -0.982 36.964 38.000 -0.089 0.000 1.091 41 I HN 0.124 nan 8.210 nan 0.000 0.500 42 R N 1.418 121.865 120.500 -0.089 0.000 2.093 42 R HA -0.085 4.255 4.340 -0.000 0.000 0.224 42 R C 0.740 177.003 176.300 -0.061 0.000 1.101 42 R CA 0.738 56.800 56.100 -0.063 0.000 0.979 42 R CB 0.117 30.386 30.300 -0.052 0.000 0.877 42 R HN 0.210 nan 8.270 nan 0.000 0.441 43 Q N 0.560 120.315 119.800 -0.076 0.000 2.664 43 Q HA 0.088 4.428 4.340 -0.000 0.000 0.223 43 Q C -0.382 175.581 176.000 -0.062 0.000 1.298 43 Q CA 0.351 56.117 55.803 -0.063 0.000 0.965 43 Q CB 1.320 30.018 28.738 -0.066 0.000 1.510 43 Q HN -0.052 nan 8.270 nan 0.000 0.567 44 K N -0.031 120.340 120.400 -0.049 0.000 2.483 44 K HA 0.275 4.595 4.320 -0.000 0.000 0.206 44 K C 0.708 177.287 176.600 -0.035 0.000 1.086 44 K CA 0.167 56.428 56.287 -0.044 0.000 1.052 44 K CB 0.508 32.978 32.500 -0.050 0.000 0.904 44 K HN 0.516 nan 8.250 nan 0.000 0.557 45 G N 0.264 109.047 108.800 -0.028 0.000 2.522 45 G HA2 0.102 4.062 3.960 -0.000 0.000 0.223 45 G HA3 0.102 4.062 3.960 -0.000 0.000 0.223 45 G C -0.284 174.606 174.900 -0.017 0.000 1.565 45 G CA -0.179 44.908 45.100 -0.022 0.000 1.053 45 G HN 0.271 nan 8.290 nan 0.000 0.547 46 R N -1.424 119.071 120.500 -0.009 0.000 3.029 46 R HA 0.637 4.977 4.340 -0.000 0.000 0.239 46 R C -0.746 175.566 176.300 0.021 0.000 1.351 46 R CA -0.686 55.412 56.100 -0.003 0.000 1.052 46 R CB 1.688 31.978 30.300 -0.018 0.000 1.354 46 R HN 0.680 nan 8.270 nan 0.000 0.499 47 K N -0.432 119.992 120.400 0.041 0.000 2.578 47 K HA 0.401 4.721 4.320 -0.000 0.000 0.287 47 K C -1.637 175.078 176.600 0.193 0.000 1.010 47 K CA -0.800 55.544 56.287 0.094 0.000 0.889 47 K CB 1.668 34.217 32.500 0.081 0.000 1.514 47 K HN 0.435 nan 8.250 nan 0.000 0.424 48 F N 1.327 121.279 119.950 0.003 0.000 2.607 48 F HA 0.349 4.876 4.527 0.000 0.000 0.322 48 F C -1.267 174.537 175.800 0.005 0.000 1.176 48 F CA -1.154 56.849 58.000 0.006 0.000 0.977 48 F CB 1.885 40.889 39.000 0.006 0.000 1.242 48 F HN 0.240 nan 8.300 nan 0.000 0.465 49 V N 7.308 127.258 119.914 0.061 0.000 2.339 49 V HA 0.158 4.278 4.120 -0.000 0.000 0.261 49 V C 0.486 176.351 176.094 -0.383 0.000 1.058 49 V CA -0.246 61.973 62.300 -0.136 0.000 0.897 49 V CB 0.661 32.502 31.823 0.029 0.000 1.052 49 V HN 0.679 nan 8.190 nan 0.000 0.480 50 L N 4.815 125.814 121.223 -0.374 0.000 2.416 50 L HA 0.543 4.883 4.340 -0.000 0.000 0.212 50 L C 1.368 178.127 176.870 -0.185 0.000 1.200 50 L CA 1.407 56.040 54.840 -0.345 0.000 0.841 50 L CB 0.342 42.250 42.059 -0.252 0.000 1.299 50 L HN 0.887 nan 8.230 nan 0.000 0.538 51 A N -0.498 122.241 122.820 -0.135 0.000 5.277 51 A HA -0.427 3.893 4.320 -0.000 0.000 0.304 51 A C 1.572 179.120 177.584 -0.059 0.000 1.976 51 A CA 1.644 53.636 52.037 -0.075 0.000 0.715 51 A CB -1.866 17.100 19.000 -0.056 0.000 1.275 51 A HN 0.927 nan 8.150 nan 0.000 0.367 52 K N 0.337 120.717 120.400 -0.033 0.000 2.450 52 K HA -0.248 4.072 4.320 -0.000 0.000 0.211 52 K C -1.259 175.353 176.600 0.019 0.000 0.957 52 K CA 2.511 58.796 56.287 -0.004 0.000 0.914 52 K CB -1.297 31.209 32.500 0.009 0.000 1.105 52 K HN 0.693 nan 8.250 nan 0.000 0.505 53 P HA -0.118 nan 4.420 nan 0.000 0.272 53 P C -0.873 176.493 177.300 0.109 0.000 1.424 53 P CA 1.207 64.373 63.100 0.111 0.000 0.786 53 P CB -0.182 31.523 31.700 0.009 0.000 1.661 54 E N -0.824 119.415 120.200 0.065 0.000 2.502 54 E HA 0.156 4.506 4.350 -0.000 0.000 0.206 54 E C 2.058 178.683 176.600 0.041 0.000 0.821 54 E CA 0.374 56.805 56.400 0.051 0.000 1.354 54 E CB -0.901 28.814 29.700 0.025 0.000 1.336 54 E HN 0.073 nan 8.360 nan 0.000 0.675 55 A N 1.480 124.320 122.820 0.033 0.000 1.877 55 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 55 A C 1.752 179.351 177.584 0.024 0.000 1.186 55 A CA 1.825 53.875 52.037 0.022 0.000 0.620 55 A CB -0.479 18.531 19.000 0.017 0.000 0.822 55 A HN 0.125 nan 8.150 nan 0.000 0.443 56 E N -0.009 120.217 120.200 0.043 0.000 2.021 56 E HA -0.216 4.134 4.350 -0.000 0.000 0.200 56 E C 1.972 178.593 176.600 0.034 0.000 1.015 56 E CA 1.490 57.915 56.400 0.043 0.000 0.824 56 E CB -0.545 29.201 29.700 0.078 0.000 0.762 56 E HN 0.649 nan 8.360 nan 0.000 0.454 57 R N 0.993 121.527 120.500 0.057 0.000 2.249 57 R HA -0.272 4.068 4.340 -0.000 0.000 0.229 57 R C 2.373 178.683 176.300 0.016 0.000 1.104 57 R CA 2.915 59.042 56.100 0.046 0.000 0.876 57 R CB -0.899 29.439 30.300 0.063 0.000 0.871 57 R HN 0.349 nan 8.270 nan 0.000 0.426 58 I N 0.151 120.729 120.570 0.013 0.000 2.185 58 I HA -0.327 3.843 4.170 -0.000 0.000 0.246 58 I C 2.199 178.306 176.117 -0.018 0.000 1.088 58 I CA 1.508 62.807 61.300 -0.002 0.000 1.347 58 I CB -0.841 37.159 38.000 0.000 0.000 1.041 58 I HN 0.234 nan 8.210 nan 0.000 0.415 59 K N 1.333 121.721 120.400 -0.020 0.000 2.015 59 K HA -0.184 4.136 4.320 -0.000 0.000 0.216 59 K C 2.252 178.813 176.600 -0.065 0.000 1.052 59 K CA 1.681 57.941 56.287 -0.044 0.000 0.937 59 K CB -0.811 31.666 32.500 -0.038 0.000 0.719 59 K HN 0.413 nan 8.250 nan 0.000 0.446 60 L N 1.245 122.436 121.223 -0.053 0.000 2.027 60 L HA -0.031 4.309 4.340 -0.000 0.000 0.206 60 L C 0.495 177.315 176.870 -0.084 0.000 1.074 60 L CA 0.469 55.260 54.840 -0.081 0.000 0.745 60 L CB -0.190 41.836 42.059 -0.056 0.000 0.898 60 L HN 0.130 nan 8.230 nan 0.000 0.433 61 L N 1.661 122.854 121.223 -0.049 0.000 3.184 61 L HA -0.316 4.024 4.340 -0.000 0.000 0.341 61 L C 0.614 177.456 176.870 -0.047 0.000 1.112 61 L CA 0.626 55.443 54.840 -0.038 0.000 0.842 61 L CB 0.010 42.058 42.059 -0.018 0.000 1.260 61 L HN 0.507 nan 8.230 nan 0.000 0.573 62 L N 0.029 121.221 121.223 -0.051 0.000 1.575 62 L HA -0.088 4.252 4.340 -0.000 0.000 0.497 62 L C -1.845 174.984 176.870 -0.067 0.000 0.775 62 L CA 0.411 55.222 54.840 -0.050 0.000 2.734 62 L CB -1.731 40.299 42.059 -0.047 0.000 1.043 62 L HN 0.573 nan 8.230 nan 0.000 0.640 63 P HA 0.287 nan 4.420 nan 0.000 0.285 63 P C -0.015 177.253 177.300 -0.054 0.000 1.298 63 P CA 0.020 63.031 63.100 -0.148 0.000 0.787 63 P CB -0.017 31.449 31.700 -0.390 0.000 2.028 64 Y N 0.000 120.304 120.300 0.007 0.000 2.660 64 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 64 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 64 Y CB 0.000 38.455 38.460 -0.009 0.000 1.050 64 Y HN 0.000 nan 8.280 nan 0.000 0.758