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 1ekr_1_A DATA FIRST_RESID 11 DATA SEQUENCE GEAHMVDVSA KAETVREARA EAFVTMRSET LAMIIDGRHH KGDVFATARI DATA SEQUENCE AGIQAAKRTW DLIPLCHPLM LSKVEVNLQA EPEHNRVRIE TLCRLTGKTG DATA SEQUENCE VEMEALTAAS VAALTIYDMC KAVQKDMVIG PVRLLAKSXX XSGDFK 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 11 G C 0.000 174.853 174.900 -0.078 0.000 0.946 11 G CA 0.000 45.115 45.100 0.024 0.000 0.502 12 E N -0.129 119.944 120.200 -0.211 0.000 2.431 12 E HA 0.772 5.122 4.350 0.000 0.000 0.268 12 E C 0.327 176.582 176.600 -0.576 0.000 0.953 12 E CA -0.117 56.119 56.400 -0.275 0.000 0.810 12 E CB 1.624 31.233 29.700 -0.152 0.000 1.369 12 E HN 0.451 nan 8.360 nan 0.000 0.440 13 A N 1.678 124.291 122.820 -0.346 0.000 2.584 13 A HA 0.214 4.535 4.320 0.000 0.000 0.239 13 A C -0.730 176.675 177.584 -0.300 0.000 1.043 13 A CA 0.979 52.836 52.037 -0.299 0.000 0.756 13 A CB -0.607 18.319 19.000 -0.124 0.000 0.963 13 A HN 0.628 nan 8.150 nan 0.000 0.511 14 H N 1.225 120.293 119.070 -0.003 0.000 3.298 14 H HA 0.384 4.940 4.556 0.000 0.000 0.328 14 H C -0.579 174.749 175.328 -0.000 0.000 1.278 14 H CA -0.732 55.314 56.048 -0.003 0.000 1.609 14 H CB -0.336 29.428 29.762 0.003 0.000 2.082 14 H HN 0.807 nan 8.280 nan 0.000 0.465 15 M N 1.442 121.113 119.600 0.119 0.000 2.232 15 M HA 0.412 4.892 4.480 0.000 0.000 0.321 15 M C -0.440 175.916 176.300 0.093 0.000 1.101 15 M CA -0.461 54.878 55.300 0.066 0.000 1.181 15 M CB 0.642 33.189 32.600 -0.087 0.000 1.432 15 M HN 0.215 nan 8.290 nan 0.000 0.457 16 V N -0.113 119.883 119.914 0.137 0.000 2.904 16 V HA 0.213 4.333 4.120 0.000 0.000 0.305 16 V C 0.052 176.246 176.094 0.167 0.000 1.067 16 V CA -0.687 61.681 62.300 0.113 0.000 1.044 16 V CB 1.171 33.046 31.823 0.086 0.000 1.050 16 V HN 0.827 nan 8.190 nan 0.000 0.475 17 D N 1.013 121.463 120.400 0.084 0.000 2.308 17 D HA 0.277 4.917 4.640 0.000 0.000 0.251 17 D C 0.496 176.808 176.300 0.020 0.000 1.127 17 D CA -0.136 53.905 54.000 0.068 0.000 0.876 17 D CB 1.833 42.651 40.800 0.029 0.000 1.176 17 D HN 0.438 nan 8.370 nan 0.000 0.446 18 V N 0.751 120.655 119.914 -0.016 0.000 3.427 18 V HA 0.139 4.259 4.120 0.000 0.000 0.305 18 V C 1.704 177.763 176.094 -0.058 0.000 1.412 18 V CA -0.173 62.072 62.300 -0.092 0.000 1.086 18 V CB 0.089 31.761 31.823 -0.252 0.000 0.964 18 V HN 0.318 nan 8.190 nan 0.000 0.439 19 S N 2.156 117.840 115.700 -0.026 0.000 2.378 19 S HA -0.039 4.431 4.470 0.000 0.000 0.221 19 S C 1.440 176.025 174.600 -0.024 0.000 1.037 19 S CA 1.904 60.092 58.200 -0.020 0.000 1.069 19 S CB -0.404 62.791 63.200 -0.009 0.000 1.006 19 S HN 1.027 nan 8.310 nan 0.000 0.423 20 A N 0.575 123.382 122.820 -0.021 0.000 2.666 20 A HA 0.565 4.885 4.320 0.000 0.000 0.312 20 A C 0.642 178.211 177.584 -0.025 0.000 1.471 20 A CA -0.173 51.852 52.037 -0.020 0.000 1.134 20 A CB -0.003 18.988 19.000 -0.015 0.000 1.129 20 A HN 0.369 nan 8.150 nan 0.000 0.539 21 K N 1.001 121.383 120.400 -0.030 0.000 2.603 21 K HA 0.512 4.832 4.320 0.000 0.000 0.216 21 K C 0.192 176.775 176.600 -0.029 0.000 1.562 21 K CA 0.809 57.076 56.287 -0.033 0.000 1.012 21 K CB 0.743 33.214 32.500 -0.048 0.000 1.280 21 K HN 1.732 nan 8.250 nan 0.000 0.620 22 A N 0.941 123.745 122.820 -0.027 0.000 2.454 22 A HA -0.200 4.120 4.320 0.000 0.000 0.685 22 A C -0.601 176.968 177.584 -0.026 0.000 0.152 22 A CA 0.447 52.470 52.037 -0.023 0.000 0.038 22 A CB -0.666 18.322 19.000 -0.019 0.000 3.970 22 A HN 0.298 nan 8.150 nan 0.000 0.548 23 E N 0.009 120.196 120.200 -0.022 0.000 2.266 23 E HA 0.685 5.035 4.350 0.000 0.000 0.277 23 E C 0.319 176.908 176.600 -0.018 0.000 1.018 23 E CA 0.428 56.815 56.400 -0.022 0.000 0.840 23 E CB 0.917 30.605 29.700 -0.019 0.000 1.082 23 E HN 1.104 nan 8.360 nan 0.000 0.395 24 T N -1.471 113.072 114.554 -0.018 0.000 2.769 24 T HA 0.262 4.612 4.350 0.000 0.000 0.306 24 T C -0.753 173.940 174.700 -0.012 0.000 1.400 24 T CA -0.848 61.244 62.100 -0.015 0.000 1.007 24 T CB 0.891 69.750 68.868 -0.015 0.000 1.392 24 T HN 0.134 nan 8.240 nan 0.000 0.500 25 V N 2.749 122.657 119.914 -0.010 0.000 2.372 25 V HA 0.408 4.528 4.120 0.000 0.000 0.261 25 V C -0.012 176.080 176.094 -0.003 0.000 1.055 25 V CA -0.475 61.822 62.300 -0.006 0.000 0.930 25 V CB -0.214 31.605 31.823 -0.006 0.000 1.031 25 V HN 0.621 nan 8.190 nan 0.000 0.479 26 R N 4.108 124.609 120.500 0.001 0.000 2.536 26 R HA 0.726 5.066 4.340 0.000 0.000 0.279 26 R C -0.194 176.115 176.300 0.014 0.000 1.001 26 R CA -0.629 55.475 56.100 0.006 0.000 1.027 26 R CB 1.522 31.825 30.300 0.004 0.000 1.096 26 R HN 0.855 nan 8.270 nan 0.000 0.502 27 E N 0.012 120.225 120.200 0.023 0.000 2.390 27 E HA 0.665 5.015 4.350 0.000 0.000 0.280 27 E C -1.956 174.669 176.600 0.041 0.000 0.992 27 E CA -0.761 55.658 56.400 0.032 0.000 0.790 27 E CB 2.132 31.855 29.700 0.038 0.000 1.248 27 E HN 0.638 nan 8.360 nan 0.000 0.447 28 A N 3.032 125.875 122.820 0.038 0.000 2.604 28 A HA 0.752 5.072 4.320 0.000 0.000 0.295 28 A C -1.464 176.135 177.584 0.023 0.000 1.067 28 A CA -0.747 51.312 52.037 0.038 0.000 0.683 28 A CB 1.698 20.716 19.000 0.030 0.000 1.281 28 A HN 0.561 nan 8.150 nan 0.000 0.407 29 R N 0.125 120.634 120.500 0.014 0.000 2.621 29 R HA 0.789 5.130 4.340 0.000 0.000 0.292 29 R C -0.487 175.796 176.300 -0.029 0.000 0.969 29 R CA -0.420 55.673 56.100 -0.012 0.000 0.887 29 R CB 2.440 32.727 30.300 -0.022 0.000 1.180 29 R HN 1.102 nan 8.270 nan 0.000 0.450 30 A N 1.688 124.481 122.820 -0.044 0.000 2.485 30 A HA 0.628 4.948 4.320 0.000 0.000 0.292 30 A C -1.195 176.335 177.584 -0.090 0.000 1.147 30 A CA -0.775 51.230 52.037 -0.053 0.000 0.750 30 A CB 1.780 20.755 19.000 -0.041 0.000 1.331 30 A HN 0.829 nan 8.150 nan 0.000 0.419 31 E N -0.266 119.873 120.200 -0.101 0.000 2.369 31 E HA 0.802 5.152 4.350 0.000 0.000 0.270 31 E C -0.824 175.646 176.600 -0.216 0.000 0.909 31 E CA -0.876 55.404 56.400 -0.200 0.000 0.775 31 E CB 2.224 31.797 29.700 -0.212 0.000 1.270 31 E HN 1.319 nan 8.360 nan 0.000 0.445 32 A N 1.657 124.243 122.820 -0.390 0.000 2.572 32 A HA 0.725 5.045 4.320 0.000 0.000 0.295 32 A C -1.846 175.425 177.584 -0.521 0.000 1.072 32 A CA -0.787 51.083 52.037 -0.279 0.000 0.691 32 A CB 1.047 19.962 19.000 -0.142 0.000 1.291 32 A HN 0.484 nan 8.150 nan 0.000 0.404 33 F N 0.219 120.162 119.950 -0.013 0.000 2.565 33 F HA 0.604 5.131 4.527 0.000 0.000 0.313 33 F C -0.215 175.596 175.800 0.017 0.000 1.091 33 F CA -0.764 57.236 58.000 -0.001 0.000 0.915 33 F CB 2.643 41.643 39.000 -0.001 0.000 1.208 33 F HN 0.297 nan 8.300 nan 0.000 0.453 34 V N 1.950 121.984 119.914 0.201 0.000 2.378 34 V HA 0.420 4.540 4.120 0.000 0.000 0.288 34 V C -0.313 175.870 176.094 0.148 0.000 1.016 34 V CA -0.624 61.769 62.300 0.155 0.000 0.840 34 V CB 1.515 33.408 31.823 0.116 0.000 0.994 34 V HN 0.808 nan 8.190 nan 0.000 0.431 35 T N 7.899 122.526 114.554 0.123 0.000 2.845 35 T HA 0.761 5.111 4.350 0.000 0.000 0.288 35 T C -0.082 174.655 174.700 0.061 0.000 0.980 35 T CA -0.233 61.921 62.100 0.089 0.000 1.071 35 T CB 0.838 69.742 68.868 0.059 0.000 0.941 35 T HN 0.781 nan 8.240 nan 0.000 0.487 36 M N 0.879 120.511 119.600 0.054 0.000 2.924 36 M HA 0.624 5.104 4.480 0.000 0.000 0.271 36 M C -1.006 175.314 176.300 0.033 0.000 1.280 36 M CA -1.325 53.992 55.300 0.030 0.000 0.813 36 M CB 1.725 34.340 32.600 0.024 0.000 1.658 36 M HN 0.165 nan 8.290 nan 0.000 0.467 37 R N 0.860 121.374 120.500 0.023 0.000 2.582 37 R HA 0.278 4.618 4.340 0.000 0.000 0.271 37 R C 1.342 177.659 176.300 0.028 0.000 1.078 37 R CA 0.569 56.683 56.100 0.023 0.000 1.127 37 R CB 1.122 31.432 30.300 0.016 0.000 1.038 37 R HN 0.983 nan 8.270 nan 0.000 0.500 38 S N 1.652 117.366 115.700 0.023 0.000 2.365 38 S HA -0.249 4.221 4.470 0.000 0.000 0.225 38 S C 1.378 175.984 174.600 0.011 0.000 1.039 38 S CA 1.650 59.861 58.200 0.018 0.000 1.033 38 S CB -0.254 62.952 63.200 0.011 0.000 0.887 38 S HN 0.648 nan 8.310 nan 0.000 0.447 39 E N 1.300 121.503 120.200 0.005 0.000 2.085 39 E HA -0.067 4.283 4.350 0.000 0.000 0.194 39 E C 2.375 178.972 176.600 -0.005 0.000 0.994 39 E CA 1.790 58.185 56.400 -0.008 0.000 0.801 39 E CB -0.914 28.780 29.700 -0.010 0.000 0.743 39 E HN 0.685 nan 8.360 nan 0.000 0.453 40 T N 1.336 115.908 114.554 0.031 0.000 2.622 40 T HA -0.176 4.174 4.350 0.000 0.000 0.266 40 T C 1.845 176.610 174.700 0.107 0.000 1.047 40 T CA 1.217 63.373 62.100 0.094 0.000 1.159 40 T CB -0.437 68.482 68.868 0.085 0.000 0.863 40 T HN 0.043 nan 8.240 nan 0.000 0.422 41 L N 1.478 122.746 121.223 0.073 0.000 2.042 41 L HA 0.017 4.357 4.340 0.000 0.000 0.210 41 L C 2.687 179.569 176.870 0.020 0.000 1.076 41 L CA 1.930 56.813 54.840 0.071 0.000 0.749 41 L CB -1.065 41.036 42.059 0.070 0.000 0.893 41 L HN 0.261 nan 8.230 nan 0.000 0.432 42 A N -0.657 122.159 122.820 -0.006 0.000 1.917 42 A HA -0.312 4.008 4.320 0.000 0.000 0.219 42 A C 2.319 179.852 177.584 -0.084 0.000 1.182 42 A CA 2.513 54.526 52.037 -0.041 0.000 0.633 42 A CB -0.668 18.309 19.000 -0.039 0.000 0.819 42 A HN 0.567 nan 8.150 nan 0.000 0.448 43 M N -0.977 118.546 119.600 -0.129 0.000 2.159 43 M HA -0.110 4.371 4.480 0.000 0.000 0.263 43 M C 2.064 178.237 176.300 -0.211 0.000 1.063 43 M CA 1.466 56.601 55.300 -0.274 0.000 1.110 43 M CB -0.499 31.724 32.600 -0.628 0.000 1.374 43 M HN 0.426 nan 8.290 nan 0.000 0.411 44 I N 0.255 120.800 120.570 -0.043 0.000 2.208 44 I HA -0.298 3.873 4.170 0.000 0.000 0.245 44 I C 2.007 178.001 176.117 -0.206 0.000 1.097 44 I CA 1.321 62.587 61.300 -0.056 0.000 1.363 44 I CB -0.304 37.669 38.000 -0.045 0.000 1.051 44 I HN 0.256 nan 8.210 nan 0.000 0.413 45 I N 0.114 120.581 120.570 -0.171 0.000 3.176 45 I HA -0.162 4.008 4.170 0.000 0.000 0.275 45 I C 0.815 176.856 176.117 -0.126 0.000 1.298 45 I CA 0.925 62.125 61.300 -0.166 0.000 1.445 45 I CB -0.296 37.641 38.000 -0.105 0.000 1.075 45 I HN 0.193 nan 8.210 nan 0.000 0.482 46 D N 0.448 120.778 120.400 -0.117 0.000 2.503 46 D HA 0.193 4.833 4.640 0.000 0.000 0.218 46 D C 0.614 176.867 176.300 -0.079 0.000 1.183 46 D CA 0.245 54.189 54.000 -0.093 0.000 0.827 46 D CB 1.015 41.759 40.800 -0.094 0.000 1.034 46 D HN 0.158 nan 8.370 nan 0.000 0.510 47 G N 0.605 109.361 108.800 -0.073 0.000 2.574 47 G HA2 0.568 4.528 3.960 0.000 0.000 0.306 47 G HA3 0.568 4.528 3.960 0.000 0.000 0.306 47 G C -0.080 174.774 174.900 -0.076 0.000 1.334 47 G CA -0.322 44.730 45.100 -0.081 0.000 0.954 47 G HN -0.070 nan 8.290 nan 0.000 0.500 48 R N -0.041 120.399 120.500 -0.099 0.000 3.565 48 R HA -0.204 4.136 4.340 0.000 0.000 0.593 48 R C 0.498 176.710 176.300 -0.147 0.000 0.241 48 R CA 0.634 56.682 56.100 -0.087 0.000 1.829 48 R CB -0.701 29.611 30.300 0.020 0.000 0.936 48 R HN 0.822 nan 8.270 nan 0.000 0.596 49 H N 1.220 120.245 119.070 -0.074 0.000 2.639 49 H HA 0.027 4.583 4.556 0.000 0.000 0.373 49 H C 1.343 176.616 175.328 -0.091 0.000 1.372 49 H CA 0.449 56.442 56.048 -0.091 0.000 1.448 49 H CB 0.259 29.915 29.762 -0.177 0.000 1.544 49 H HN 0.791 nan 8.280 nan 0.000 0.615 50 H N 0.284 119.421 119.070 0.112 0.000 2.543 50 H HA -0.023 4.533 4.556 0.000 0.000 0.286 50 H C 0.872 176.233 175.328 0.055 0.000 1.037 50 H CA 0.653 56.736 56.048 0.058 0.000 1.250 50 H CB 0.095 29.882 29.762 0.043 0.000 1.373 50 H HN 0.420 nan 8.280 nan 0.000 0.580 51 K N 0.815 121.033 120.400 -0.303 0.000 2.167 51 K HA 0.126 4.446 4.320 0.000 0.000 0.203 51 K C 1.048 177.624 176.600 -0.041 0.000 1.052 51 K CA 0.763 56.955 56.287 -0.160 0.000 0.956 51 K CB 0.393 32.752 32.500 -0.236 0.000 0.735 51 K HN 0.542 nan 8.250 nan 0.000 0.451 52 G N 1.389 110.178 108.800 -0.018 0.000 2.297 52 G HA2 -0.195 3.765 3.960 0.000 0.000 0.209 52 G HA3 -0.195 3.765 3.960 0.000 0.000 0.209 52 G C -1.593 173.312 174.900 0.009 0.000 1.267 52 G CA -0.553 44.550 45.100 0.005 0.000 1.127 52 G HN 0.149 nan 8.290 nan 0.000 0.498 53 D N 1.134 121.542 120.400 0.012 0.000 2.357 53 D HA 0.336 4.976 4.640 0.000 0.000 0.265 53 D C 1.967 178.294 176.300 0.045 0.000 1.334 53 D CA 0.487 54.498 54.000 0.017 0.000 0.984 53 D CB 0.970 41.785 40.800 0.024 0.000 1.077 53 D HN 0.309 nan 8.370 nan 0.000 0.514 54 V N 4.796 124.740 119.914 0.050 0.000 2.233 54 V HA -0.282 3.838 4.120 0.000 0.000 0.247 54 V C 2.093 178.347 176.094 0.266 0.000 1.050 54 V CA 1.339 63.707 62.300 0.113 0.000 1.010 54 V CB -0.588 31.297 31.823 0.103 0.000 0.637 54 V HN 0.506 nan 8.190 nan 0.000 0.444 55 F N 0.785 120.734 119.950 -0.002 0.000 2.102 55 F HA -0.086 4.441 4.527 0.000 0.000 0.298 55 F C 2.495 178.290 175.800 -0.007 0.000 1.105 55 F CA 0.975 58.972 58.000 -0.005 0.000 1.239 55 F CB -1.550 37.450 39.000 -0.000 0.000 0.991 55 F HN 0.119 nan 8.300 nan 0.000 0.474 56 A N -0.464 122.473 122.820 0.195 0.000 1.908 56 A HA -0.190 4.131 4.320 0.000 0.000 0.218 56 A C 2.266 179.887 177.584 0.063 0.000 1.181 56 A CA 2.369 54.465 52.037 0.099 0.000 0.627 56 A CB -1.280 17.762 19.000 0.070 0.000 0.818 56 A HN 0.376 nan 8.150 nan 0.000 0.445 57 T N 0.060 114.652 114.554 0.063 0.000 2.857 57 T HA 0.090 4.440 4.350 0.000 0.000 0.266 57 T C 2.192 176.907 174.700 0.026 0.000 1.048 57 T CA 1.306 63.428 62.100 0.036 0.000 1.139 57 T CB -0.348 68.537 68.868 0.029 0.000 0.874 57 T HN 0.575 nan 8.240 nan 0.000 0.455 58 A N 1.716 124.556 122.820 0.035 0.000 1.969 58 A HA -0.036 4.284 4.320 0.000 0.000 0.218 58 A C 2.282 179.850 177.584 -0.026 0.000 1.169 58 A CA 1.547 53.583 52.037 -0.001 0.000 0.635 58 A CB -0.529 18.463 19.000 -0.014 0.000 0.810 58 A HN 0.428 nan 8.150 nan 0.000 0.445 59 R N -0.291 120.197 120.500 -0.019 0.000 2.073 59 R HA -0.114 4.226 4.340 0.000 0.000 0.234 59 R C 1.756 178.046 176.300 -0.017 0.000 1.134 59 R CA 1.852 57.934 56.100 -0.029 0.000 0.952 59 R CB -0.314 29.978 30.300 -0.014 0.000 0.850 59 R HN 0.388 nan 8.270 nan 0.000 0.433 60 I N 1.298 121.867 120.570 -0.003 0.000 2.286 60 I HA -0.166 4.004 4.170 0.000 0.000 0.248 60 I C 2.542 178.654 176.117 -0.007 0.000 1.115 60 I CA 1.434 62.734 61.300 -0.001 0.000 1.392 60 I CB -1.601 36.403 38.000 0.006 0.000 1.065 60 I HN 0.327 nan 8.210 nan 0.000 0.418 61 A N 1.021 123.835 122.820 -0.010 0.000 1.877 61 A HA -0.097 4.223 4.320 0.000 0.000 0.216 61 A C 2.540 180.109 177.584 -0.024 0.000 1.186 61 A CA 1.896 53.923 52.037 -0.016 0.000 0.620 61 A CB -1.388 17.602 19.000 -0.016 0.000 0.822 61 A HN 0.409 nan 8.150 nan 0.000 0.443 62 G N -0.017 108.765 108.800 -0.030 0.000 2.440 62 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 62 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 62 G C 1.535 176.419 174.900 -0.027 0.000 1.154 62 G CA 1.191 46.270 45.100 -0.036 0.000 0.767 62 G HN 0.481 nan 8.290 nan 0.000 0.552 63 I N 0.113 120.672 120.570 -0.019 0.000 2.179 63 I HA -0.188 3.982 4.170 0.000 0.000 0.242 63 I C 3.052 179.167 176.117 -0.003 0.000 1.088 63 I CA 1.027 62.322 61.300 -0.009 0.000 1.357 63 I CB -0.176 37.822 38.000 -0.003 0.000 1.051 63 I HN 0.147 nan 8.210 nan 0.000 0.409 64 Q N 0.515 120.311 119.800 -0.007 0.000 2.084 64 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 64 Q C 2.471 178.459 176.000 -0.021 0.000 0.978 64 Q CA 1.801 57.600 55.803 -0.007 0.000 0.844 64 Q CB -0.363 28.370 28.738 -0.010 0.000 0.898 64 Q HN 0.582 nan 8.270 nan 0.000 0.426 65 A N 1.141 123.942 122.820 -0.032 0.000 1.933 65 A HA -0.086 4.234 4.320 0.000 0.000 0.218 65 A C 2.353 179.911 177.584 -0.044 0.000 1.175 65 A CA 1.737 53.743 52.037 -0.051 0.000 0.628 65 A CB -0.614 18.356 19.000 -0.050 0.000 0.814 65 A HN 0.371 nan 8.150 nan 0.000 0.444 66 A N 0.003 122.812 122.820 -0.018 0.000 1.908 66 A HA -0.188 4.132 4.320 0.000 0.000 0.218 66 A C 2.070 179.675 177.584 0.035 0.000 1.181 66 A CA 1.811 53.851 52.037 0.004 0.000 0.627 66 A CB -0.437 18.570 19.000 0.011 0.000 0.818 66 A HN 0.542 nan 8.150 nan 0.000 0.445 67 K N -0.843 119.583 120.400 0.043 0.000 2.362 67 K HA -0.023 4.297 4.320 0.000 0.000 0.200 67 K C 1.363 178.033 176.600 0.117 0.000 1.046 67 K CA 0.847 57.199 56.287 0.108 0.000 0.952 67 K CB -0.034 32.524 32.500 0.097 0.000 0.753 67 K HN 0.374 nan 8.250 nan 0.000 0.466 68 R N -0.009 120.447 120.500 -0.073 0.000 2.468 68 R HA 0.101 4.441 4.340 0.000 0.000 0.280 68 R C 1.215 177.238 176.300 -0.461 0.000 0.963 68 R CA 0.054 55.928 56.100 -0.376 0.000 1.083 68 R CB 0.381 30.503 30.300 -0.297 0.000 1.200 68 R HN 0.052 nan 8.270 nan 0.000 0.541 69 T N 1.252 115.696 114.554 -0.183 0.000 2.720 69 T HA -0.170 4.180 4.350 0.000 0.000 0.268 69 T C 1.596 176.239 174.700 -0.094 0.000 1.037 69 T CA 1.492 63.533 62.100 -0.098 0.000 1.144 69 T CB -0.156 68.725 68.868 0.022 0.000 0.864 69 T HN 0.600 nan 8.240 nan 0.000 0.444 70 W N 1.880 123.185 121.300 0.008 0.000 2.392 70 W HA -0.056 4.604 4.660 0.000 0.000 0.279 70 W C 1.256 177.771 176.519 -0.006 0.000 1.225 70 W CA 1.109 58.458 57.345 0.006 0.000 1.233 70 W CB -0.728 28.742 29.460 0.017 0.000 1.122 70 W HN 0.261 nan 8.180 nan 0.000 0.561 71 D N 0.973 120.849 120.400 -0.872 0.000 2.305 71 D HA 0.008 4.648 4.640 0.000 0.000 0.206 71 D C 2.294 178.384 176.300 -0.350 0.000 0.974 71 D CA 0.826 54.370 54.000 -0.761 0.000 0.871 71 D CB -0.155 39.877 40.800 -1.280 0.000 0.947 71 D HN 0.113 nan 8.370 nan 0.000 0.516 72 L N -0.094 120.960 121.223 -0.282 0.000 2.298 72 L HA 0.171 4.511 4.340 0.000 0.000 0.209 72 L C 0.203 177.017 176.870 -0.092 0.000 1.084 72 L CA 0.236 54.978 54.840 -0.164 0.000 0.816 72 L CB 0.357 42.327 42.059 -0.147 0.000 0.967 72 L HN 0.002 nan 8.230 nan 0.000 0.460 73 I N 0.516 121.048 120.570 -0.063 0.000 2.328 73 I HA 0.218 4.388 4.170 0.000 0.000 0.287 73 I C -1.550 174.566 176.117 -0.002 0.000 1.012 73 I CA -2.282 59.005 61.300 -0.022 0.000 1.195 73 I CB 0.687 38.688 38.000 0.001 0.000 1.350 73 I HN -0.225 nan 8.210 nan 0.000 0.464 74 P HA -0.117 nan 4.420 nan 0.000 0.216 74 P C 1.364 178.661 177.300 -0.006 0.000 1.157 74 P CA 1.535 64.632 63.100 -0.005 0.000 0.880 74 P CB 0.341 32.032 31.700 -0.015 0.000 0.791 75 L N -2.474 118.741 121.223 -0.013 0.000 2.685 75 L HA 0.140 4.480 4.340 0.000 0.000 0.233 75 L C 0.638 177.468 176.870 -0.067 0.000 1.173 75 L CA -0.450 54.363 54.840 -0.045 0.000 0.961 75 L CB -0.562 41.488 42.059 -0.015 0.000 1.217 75 L HN -0.039 nan 8.230 nan 0.000 0.478 76 C N -0.190 119.113 119.300 0.004 0.000 2.595 76 C HA 0.273 4.733 4.460 0.000 0.000 0.384 76 C C 0.668 175.677 174.990 0.032 0.000 1.289 76 C CA -0.327 58.740 59.018 0.082 0.000 2.372 76 C CB 0.147 27.973 27.740 0.143 0.000 2.593 76 C HN 0.347 nan 8.230 nan 0.000 0.639 77 H N 1.237 120.369 119.070 0.103 0.000 2.463 77 H HA 0.427 4.983 4.556 0.000 0.000 0.332 77 H C -2.085 173.283 175.328 0.067 0.000 1.127 77 H CA -1.416 54.672 56.048 0.067 0.000 1.238 77 H CB 0.108 29.883 29.762 0.022 0.000 1.478 77 H HN 0.464 nan 8.280 nan 0.000 0.499 78 P HA 0.132 nan 4.420 nan 0.000 0.270 78 P C -0.718 176.523 177.300 -0.098 0.000 1.223 78 P CA -0.214 62.730 63.100 -0.259 0.000 0.785 78 P CB 0.836 32.096 31.700 -0.733 0.000 0.923 79 L N -1.648 119.529 121.223 -0.077 0.000 2.643 79 L HA 0.412 4.752 4.340 0.000 0.000 0.256 79 L C -0.868 176.001 176.870 -0.001 0.000 0.931 79 L CA -1.034 53.793 54.840 -0.022 0.000 0.895 79 L CB 1.341 43.414 42.059 0.023 0.000 1.430 79 L HN 0.115 nan 8.230 nan 0.000 0.419 80 M N 4.232 123.824 119.600 -0.014 0.000 2.821 80 M HA 0.317 4.797 4.480 0.000 0.000 0.305 80 M C -0.380 175.929 176.300 0.015 0.000 1.466 80 M CA 0.042 55.341 55.300 -0.003 0.000 1.526 80 M CB -0.054 32.538 32.600 -0.015 0.000 1.321 80 M HN 0.440 nan 8.290 nan 0.000 0.492 81 L N 2.173 123.417 121.223 0.034 0.000 2.513 81 L HA -0.013 4.327 4.340 0.000 0.000 0.272 81 L C 1.498 178.382 176.870 0.024 0.000 1.187 81 L CA -0.062 54.798 54.840 0.034 0.000 0.895 81 L CB 0.861 42.949 42.059 0.048 0.000 1.147 81 L HN 0.758 nan 8.230 nan 0.000 0.483 82 S N 2.417 118.128 115.700 0.018 0.000 2.503 82 S HA 0.094 4.564 4.470 0.000 0.000 0.215 82 S C 0.387 174.996 174.600 0.014 0.000 1.003 82 S CA -0.114 58.094 58.200 0.013 0.000 0.910 82 S CB 0.340 63.545 63.200 0.009 0.000 0.790 82 S HN 0.669 nan 8.310 nan 0.000 0.514 83 K N 0.283 120.693 120.400 0.016 0.000 2.580 83 K HA 0.509 4.829 4.320 0.000 0.000 0.258 83 K C -2.326 174.283 176.600 0.014 0.000 0.936 83 K CA -0.490 55.806 56.287 0.014 0.000 0.852 83 K CB 2.162 34.669 32.500 0.012 0.000 1.329 83 K HN 0.063 nan 8.250 nan 0.000 0.430 84 V N 3.110 123.031 119.914 0.011 0.000 2.623 84 V HA 0.456 4.576 4.120 0.000 0.000 0.304 84 V C -1.005 175.089 176.094 -0.001 0.000 1.054 84 V CA -0.752 61.552 62.300 0.007 0.000 0.882 84 V CB 1.875 33.704 31.823 0.009 0.000 1.002 84 V HN 0.792 nan 8.190 nan 0.000 0.424 85 E N 2.813 123.008 120.200 -0.008 0.000 2.248 85 E HA 0.728 5.078 4.350 0.000 0.000 0.267 85 E C -1.644 174.937 176.600 -0.032 0.000 0.877 85 E CA -0.744 55.647 56.400 -0.016 0.000 0.759 85 E CB 3.026 32.718 29.700 -0.013 0.000 1.182 85 E HN 0.424 nan 8.360 nan 0.000 0.418 86 V N 3.329 123.219 119.914 -0.041 0.000 2.409 86 V HA 0.316 4.436 4.120 0.000 0.000 0.290 86 V C -0.688 175.356 176.094 -0.083 0.000 1.017 86 V CA -1.021 61.239 62.300 -0.067 0.000 0.841 86 V CB 1.371 33.153 31.823 -0.068 0.000 1.003 86 V HN 0.594 nan 8.190 nan 0.000 0.426 87 N N 5.070 123.707 118.700 -0.105 0.000 2.400 87 N HA 0.621 5.362 4.740 0.000 0.000 0.288 87 N C -1.302 174.087 175.510 -0.201 0.000 1.024 87 N CA -0.575 52.405 53.050 -0.116 0.000 0.894 87 N CB 2.650 41.089 38.487 -0.081 0.000 1.173 87 N HN 0.323 nan 8.380 nan 0.000 0.487 88 L N 1.705 122.763 121.223 -0.276 0.000 2.346 88 L HA 0.482 4.822 4.340 0.000 0.000 0.276 88 L C -0.053 176.602 176.870 -0.358 0.000 1.006 88 L CA -0.564 53.952 54.840 -0.539 0.000 0.817 88 L CB 1.240 42.569 42.059 -1.217 0.000 1.272 88 L HN 0.548 nan 8.230 nan 0.000 0.421 89 Q N 1.670 121.324 119.800 -0.242 0.000 2.269 89 Q HA 0.671 5.011 4.340 0.000 0.000 0.263 89 Q C -0.818 175.278 176.000 0.160 0.000 0.983 89 Q CA -0.291 55.541 55.803 0.048 0.000 0.777 89 Q CB 2.061 30.817 28.738 0.029 0.000 1.273 89 Q HN 0.791 nan 8.270 nan 0.000 0.440 90 A N 3.848 126.875 122.820 0.345 0.000 2.488 90 A HA 0.327 4.647 4.320 0.000 0.000 0.249 90 A C -0.495 177.186 177.584 0.162 0.000 1.083 90 A CA 0.197 52.407 52.037 0.289 0.000 0.768 90 A CB 0.213 19.344 19.000 0.219 0.000 1.017 90 A HN 0.770 nan 8.150 nan 0.000 0.496 91 E N 3.840 124.130 120.200 0.150 0.000 2.795 91 E HA 0.179 4.529 4.350 0.000 0.000 0.226 91 E C -2.065 174.575 176.600 0.067 0.000 1.088 91 E CA -1.643 54.819 56.400 0.102 0.000 0.812 91 E CB 1.288 31.088 29.700 0.167 0.000 1.328 91 E HN 0.498 nan 8.360 nan 0.000 0.410 92 P HA -0.238 nan 4.420 nan 0.000 0.218 92 P C 1.253 178.543 177.300 -0.017 0.000 1.149 92 P CA 1.170 64.279 63.100 0.016 0.000 0.817 92 P CB 0.288 31.991 31.700 0.004 0.000 0.785 93 E N -0.596 119.546 120.200 -0.096 0.000 2.265 93 E HA -0.205 4.146 4.350 0.000 0.000 0.196 93 E C 0.815 177.314 176.600 -0.170 0.000 0.996 93 E CA 1.323 57.613 56.400 -0.185 0.000 0.832 93 E CB -0.965 28.539 29.700 -0.326 0.000 0.756 93 E HN 0.399 nan 8.360 nan 0.000 0.491 94 H N 0.553 119.636 119.070 0.023 0.000 2.893 94 H HA 0.229 4.785 4.556 0.000 0.000 0.270 94 H C -0.133 175.208 175.328 0.020 0.000 1.095 94 H CA -0.281 55.773 56.048 0.010 0.000 1.186 94 H CB 0.345 30.108 29.762 0.002 0.000 1.562 94 H HN 0.077 nan 8.280 nan 0.000 0.536 95 N N 1.887 120.665 118.700 0.129 0.000 2.714 95 N HA -0.200 4.540 4.740 0.000 0.000 0.253 95 N C -0.102 175.476 175.510 0.113 0.000 1.024 95 N CA 1.069 54.176 53.050 0.095 0.000 0.726 95 N CB -0.590 37.938 38.487 0.069 0.000 0.908 95 N HN 0.666 nan 8.380 nan 0.000 0.542 96 R N -3.353 117.236 120.500 0.148 0.000 2.741 96 R HA 0.602 4.942 4.340 0.000 0.000 0.276 96 R C -1.572 174.850 176.300 0.204 0.000 1.028 96 R CA -0.951 55.252 56.100 0.172 0.000 0.865 96 R CB 0.878 31.293 30.300 0.192 0.000 1.268 96 R HN -0.145 nan 8.270 nan 0.000 0.475 97 V N 1.250 121.285 119.914 0.201 0.000 2.435 97 V HA 0.519 4.639 4.120 0.000 0.000 0.290 97 V C -0.117 176.035 176.094 0.096 0.000 1.030 97 V CA -0.789 61.606 62.300 0.159 0.000 0.881 97 V CB 1.512 33.413 31.823 0.130 0.000 0.983 97 V HN 0.677 nan 8.190 nan 0.000 0.445 98 R N 4.324 124.825 120.500 0.002 0.000 2.346 98 R HA 0.692 5.032 4.340 0.000 0.000 0.311 98 R C -1.271 174.829 176.300 -0.334 0.000 0.983 98 R CA -0.495 55.459 56.100 -0.243 0.000 0.880 98 R CB 1.014 31.241 30.300 -0.123 0.000 1.100 98 R HN 0.699 nan 8.270 nan 0.000 0.453 99 I N 3.248 123.548 120.570 -0.449 0.000 2.378 99 I HA 0.276 4.447 4.170 0.000 0.000 0.291 99 I C -0.462 175.468 176.117 -0.312 0.000 0.992 99 I CA -0.495 60.604 61.300 -0.335 0.000 1.154 99 I CB 1.937 39.774 38.000 -0.272 0.000 1.315 99 I HN 0.653 nan 8.210 nan 0.000 0.448 100 E N 5.327 125.393 120.200 -0.223 0.000 2.210 100 E HA 0.588 4.938 4.350 0.000 0.000 0.266 100 E C -1.001 175.527 176.600 -0.121 0.000 0.883 100 E CA -0.568 55.731 56.400 -0.168 0.000 0.761 100 E CB 1.652 31.271 29.700 -0.136 0.000 1.156 100 E HN 0.650 nan 8.360 nan 0.000 0.412 101 T N 1.521 116.018 114.554 -0.096 0.000 2.930 101 T HA 0.698 5.048 4.350 0.000 0.000 0.290 101 T C -0.911 173.764 174.700 -0.042 0.000 1.052 101 T CA -0.969 61.092 62.100 -0.066 0.000 1.017 101 T CB 1.454 70.286 68.868 -0.060 0.000 1.137 101 T HN 0.387 nan 8.240 nan 0.000 0.511 102 L N 0.631 121.839 121.223 -0.025 0.000 2.505 102 L HA 0.755 5.095 4.340 0.000 0.000 0.266 102 L C -1.585 175.286 176.870 0.001 0.000 0.954 102 L CA -0.462 54.374 54.840 -0.007 0.000 0.852 102 L CB 1.352 43.410 42.059 -0.001 0.000 1.282 102 L HN 1.071 nan 8.230 nan 0.000 0.403 103 C N 3.977 123.283 119.300 0.009 0.000 2.634 103 C HA 0.916 5.376 4.460 0.000 0.000 0.313 103 C C -0.287 174.715 174.990 0.020 0.000 1.198 103 C CA -0.708 58.319 59.018 0.015 0.000 1.605 103 C CB 1.919 29.671 27.740 0.019 0.000 2.196 103 C HN 0.965 nan 8.230 nan 0.000 0.486 104 R N 2.111 122.623 120.500 0.020 0.000 2.680 104 R HA 0.900 5.241 4.340 0.000 0.000 0.269 104 R C -1.950 174.360 176.300 0.016 0.000 1.026 104 R CA -0.482 55.629 56.100 0.018 0.000 0.889 104 R CB 1.759 32.069 30.300 0.017 0.000 1.241 104 R HN 0.943 nan 8.270 nan 0.000 0.463 105 L N -1.233 119.998 121.223 0.012 0.000 3.020 105 L HA 0.544 4.884 4.340 0.000 0.000 0.273 105 L C -1.708 175.163 176.870 0.002 0.000 1.018 105 L CA -0.820 54.025 54.840 0.008 0.000 0.950 105 L CB 2.341 44.406 42.059 0.010 0.000 1.510 105 L HN 0.540 nan 8.230 nan 0.000 0.404 106 T N 1.199 115.752 114.554 -0.002 0.000 2.770 106 T HA 0.811 5.161 4.350 0.000 0.000 0.297 106 T C 0.125 174.818 174.700 -0.012 0.000 0.997 106 T CA 0.216 62.312 62.100 -0.007 0.000 0.949 106 T CB 1.050 69.913 68.868 -0.008 0.000 0.941 106 T HN 1.112 nan 8.240 nan 0.000 0.457 107 G N 1.116 109.906 108.800 -0.016 0.000 2.435 107 G HA2 0.548 4.508 3.960 0.000 0.000 0.296 107 G HA3 0.548 4.508 3.960 0.000 0.000 0.296 107 G C 0.227 175.109 174.900 -0.030 0.000 1.240 107 G CA 0.024 45.109 45.100 -0.025 0.000 0.872 107 G HN 0.607 nan 8.290 nan 0.000 0.480 108 K N -0.851 119.522 120.400 -0.044 0.000 2.161 108 K HA 0.487 4.807 4.320 0.000 0.000 0.205 108 K C 1.408 177.974 176.600 -0.056 0.000 1.035 108 K CA 1.860 58.117 56.287 -0.051 0.000 0.970 108 K CB -1.101 31.359 32.500 -0.067 0.000 0.866 108 K HN 1.035 nan 8.250 nan 0.000 0.461 109 T N 1.572 116.077 114.554 -0.081 0.000 2.928 109 T HA 0.428 4.779 4.350 0.000 0.000 0.305 109 T C 0.888 175.570 174.700 -0.030 0.000 1.035 109 T CA -0.205 61.847 62.100 -0.079 0.000 1.145 109 T CB 1.064 69.860 68.868 -0.119 0.000 0.963 109 T HN 0.558 nan 8.240 nan 0.000 0.545 110 G N 0.329 109.121 108.800 -0.013 0.000 2.616 110 G HA2 0.437 4.397 3.960 0.000 0.000 0.268 110 G HA3 0.437 4.397 3.960 0.000 0.000 0.268 110 G C 0.477 175.390 174.900 0.022 0.000 1.213 110 G CA -0.614 44.490 45.100 0.007 0.000 0.926 110 G HN 0.981 nan 8.290 nan 0.000 0.523 111 V N -1.956 117.974 119.914 0.027 0.000 2.843 111 V HA 0.342 4.462 4.120 0.000 0.000 0.366 111 V C 0.835 176.949 176.094 0.032 0.000 1.283 111 V CA -0.275 62.046 62.300 0.035 0.000 1.303 111 V CB -0.049 31.794 31.823 0.034 0.000 1.418 111 V HN 0.588 nan 8.190 nan 0.000 0.598 112 E N 0.611 120.830 120.200 0.032 0.000 2.072 112 E HA -0.088 4.262 4.350 0.000 0.000 0.191 112 E C 1.909 178.524 176.600 0.024 0.000 0.985 112 E CA 1.631 58.047 56.400 0.027 0.000 0.801 112 E CB -0.262 29.454 29.700 0.028 0.000 0.750 112 E HN 0.451 nan 8.360 nan 0.000 0.452 113 M N 0.537 120.157 119.600 0.034 0.000 2.175 113 M HA -0.066 4.414 4.480 0.000 0.000 0.264 113 M C 1.768 178.083 176.300 0.024 0.000 1.063 113 M CA 1.361 56.679 55.300 0.030 0.000 1.119 113 M CB -0.738 31.888 32.600 0.043 0.000 1.377 113 M HN -0.006 nan 8.290 nan 0.000 0.415 114 E N 0.814 121.035 120.200 0.035 0.000 2.077 114 E HA -0.057 4.293 4.350 0.000 0.000 0.193 114 E C 2.183 178.789 176.600 0.011 0.000 0.989 114 E CA 1.692 58.110 56.400 0.030 0.000 0.800 114 E CB -0.531 29.197 29.700 0.047 0.000 0.746 114 E HN 0.498 nan 8.360 nan 0.000 0.452 115 A N 0.438 123.263 122.820 0.008 0.000 1.898 115 A HA -0.120 4.200 4.320 0.000 0.000 0.216 115 A C 2.201 179.774 177.584 -0.018 0.000 1.181 115 A CA 1.081 53.115 52.037 -0.006 0.000 0.620 115 A CB -0.642 18.355 19.000 -0.004 0.000 0.819 115 A HN 0.197 nan 8.150 nan 0.000 0.442 116 L N -0.840 120.376 121.223 -0.012 0.000 2.056 116 L HA -0.143 4.197 4.340 0.000 0.000 0.207 116 L C 2.755 179.610 176.870 -0.024 0.000 1.078 116 L CA 1.718 56.548 54.840 -0.018 0.000 0.749 116 L CB -0.768 41.287 42.059 -0.008 0.000 0.901 116 L HN 0.327 nan 8.230 nan 0.000 0.433 117 T N -0.258 114.284 114.554 -0.020 0.000 2.777 117 T HA -0.110 4.240 4.350 0.000 0.000 0.266 117 T C 2.004 176.682 174.700 -0.036 0.000 1.040 117 T CA 1.198 63.280 62.100 -0.029 0.000 1.141 117 T CB -0.168 68.683 68.868 -0.029 0.000 0.868 117 T HN 0.425 nan 8.240 nan 0.000 0.444 118 A N 1.393 124.194 122.820 -0.032 0.000 1.933 118 A HA 0.196 4.516 4.320 0.000 0.000 0.218 118 A C 2.607 180.160 177.584 -0.052 0.000 1.175 118 A CA 1.723 53.738 52.037 -0.038 0.000 0.628 118 A CB -0.987 17.994 19.000 -0.032 0.000 0.814 118 A HN 0.495 nan 8.150 nan 0.000 0.444 119 A N -0.596 122.190 122.820 -0.057 0.000 1.930 119 A HA -0.023 4.297 4.320 0.000 0.000 0.217 119 A C 2.429 179.972 177.584 -0.067 0.000 1.175 119 A CA 1.938 53.928 52.037 -0.077 0.000 0.627 119 A CB -0.757 18.192 19.000 -0.086 0.000 0.815 119 A HN 0.443 nan 8.150 nan 0.000 0.443 120 S N -0.343 115.327 115.700 -0.051 0.000 2.368 120 S HA -0.118 4.352 4.470 0.000 0.000 0.224 120 S C 1.868 176.442 174.600 -0.044 0.000 1.029 120 S CA 1.495 59.669 58.200 -0.043 0.000 0.988 120 S CB -0.411 62.766 63.200 -0.039 0.000 0.838 120 S HN 0.343 nan 8.310 nan 0.000 0.462 121 V N 2.029 121.916 119.914 -0.046 0.000 2.453 121 V HA -0.111 4.009 4.120 0.000 0.000 0.247 121 V C 2.632 178.703 176.094 -0.037 0.000 1.048 121 V CA 1.397 63.672 62.300 -0.043 0.000 1.049 121 V CB -1.269 30.527 31.823 -0.045 0.000 0.672 121 V HN 0.512 nan 8.190 nan 0.000 0.457 122 A N 0.494 123.285 122.820 -0.047 0.000 1.892 122 A HA -0.212 4.108 4.320 0.000 0.000 0.218 122 A C 2.462 180.021 177.584 -0.042 0.000 1.188 122 A CA 2.419 54.423 52.037 -0.054 0.000 0.631 122 A CB -0.927 18.022 19.000 -0.085 0.000 0.822 122 A HN 0.578 nan 8.150 nan 0.000 0.447 123 A N -0.469 122.327 122.820 -0.041 0.000 1.908 123 A HA -0.071 4.249 4.320 0.000 0.000 0.218 123 A C 2.187 179.793 177.584 0.037 0.000 1.181 123 A CA 1.592 53.626 52.037 -0.006 0.000 0.627 123 A CB -0.650 18.345 19.000 -0.008 0.000 0.818 123 A HN 0.488 nan 8.150 nan 0.000 0.445 124 L N -0.723 120.504 121.223 0.007 0.000 2.083 124 L HA -0.170 4.170 4.340 0.000 0.000 0.209 124 L C 2.765 179.668 176.870 0.055 0.000 1.083 124 L CA 1.758 56.604 54.840 0.009 0.000 0.752 124 L CB -0.783 41.251 42.059 -0.043 0.000 0.899 124 L HN 0.356 nan 8.230 nan 0.000 0.433 125 T N -0.092 114.478 114.554 0.027 0.000 2.821 125 T HA -0.099 4.251 4.350 0.000 0.000 0.267 125 T C 1.967 176.689 174.700 0.036 0.000 1.046 125 T CA 0.939 63.054 62.100 0.025 0.000 1.139 125 T CB -0.039 68.832 68.868 0.005 0.000 0.871 125 T HN 0.091 nan 8.240 nan 0.000 0.454 126 I N 0.356 120.953 120.570 0.044 0.000 2.179 126 I HA -0.156 4.014 4.170 0.000 0.000 0.242 126 I C 2.147 178.279 176.117 0.025 0.000 1.088 126 I CA 1.513 62.838 61.300 0.041 0.000 1.357 126 I CB -1.152 36.883 38.000 0.057 0.000 1.051 126 I HN 0.278 nan 8.210 nan 0.000 0.409 127 Y N 1.870 122.148 120.300 -0.038 0.000 2.081 127 Y HA -0.368 4.182 4.550 0.000 0.000 0.280 127 Y C 2.548 178.412 175.900 -0.060 0.000 1.163 127 Y CA 2.438 60.514 58.100 -0.040 0.000 1.135 127 Y CB -0.279 38.167 38.460 -0.022 0.000 0.970 127 Y HN 0.235 nan 8.280 nan 0.000 0.498 128 D N -0.576 119.949 120.400 0.208 0.000 2.133 128 D HA -0.231 4.409 4.640 0.000 0.000 0.195 128 D C 1.914 178.197 176.300 -0.029 0.000 0.997 128 D CA 1.977 56.040 54.000 0.105 0.000 0.840 128 D CB -0.120 40.716 40.800 0.060 0.000 0.947 128 D HN 0.270 nan 8.370 nan 0.000 0.452 129 M N -0.462 119.079 119.600 -0.099 0.000 2.394 129 M HA -0.013 4.467 4.480 0.000 0.000 0.264 129 M C 1.713 177.754 176.300 -0.432 0.000 1.073 129 M CA 0.522 55.692 55.300 -0.218 0.000 1.111 129 M CB -0.513 31.979 32.600 -0.180 0.000 1.401 129 M HN 0.269 nan 8.290 nan 0.000 0.448 130 C N -1.033 118.011 119.300 -0.426 0.000 3.070 130 C HA 0.129 4.589 4.460 0.000 0.000 0.280 130 C C 2.386 177.216 174.990 -0.265 0.000 1.264 130 C CA -0.536 58.163 59.018 -0.532 0.000 1.690 130 C CB -0.336 27.119 27.740 -0.475 0.000 2.049 130 C HN 0.517 nan 8.230 nan 0.000 0.636 131 K N 2.307 122.577 120.400 -0.217 0.000 2.030 131 K HA -0.299 4.021 4.320 0.000 0.000 0.222 131 K C 2.193 178.768 176.600 -0.041 0.000 1.056 131 K CA 2.264 58.469 56.287 -0.138 0.000 0.957 131 K CB -0.371 32.137 32.500 0.012 0.000 0.727 131 K HN 0.479 nan 8.250 nan 0.000 0.452 132 A N 0.360 123.203 122.820 0.040 0.000 1.958 132 A HA -0.192 4.128 4.320 0.000 0.000 0.221 132 A C 2.282 179.910 177.584 0.073 0.000 1.178 132 A CA 2.081 54.173 52.037 0.093 0.000 0.642 132 A CB -0.669 18.461 19.000 0.216 0.000 0.816 132 A HN 0.187 nan 8.150 nan 0.000 0.453 133 V N -1.098 118.863 119.914 0.079 0.000 2.591 133 V HA -0.027 4.093 4.120 0.000 0.000 0.249 133 V C 1.165 177.273 176.094 0.023 0.000 1.053 133 V CA 1.674 64.019 62.300 0.075 0.000 1.068 133 V CB -0.429 31.487 31.823 0.155 0.000 0.689 133 V HN 0.751 nan 8.190 nan 0.000 0.462 134 Q N 0.234 120.020 119.800 -0.025 0.000 2.268 134 Q HA 0.236 4.576 4.340 0.000 0.000 0.266 134 Q C 0.230 176.178 176.000 -0.087 0.000 1.006 134 Q CA -0.611 55.164 55.803 -0.047 0.000 0.824 134 Q CB 1.478 30.183 28.738 -0.055 0.000 1.306 134 Q HN 0.135 nan 8.270 nan 0.000 0.424 135 K N 2.444 122.825 120.400 -0.031 0.000 2.374 135 K HA 0.047 4.367 4.320 0.000 0.000 0.196 135 K C -0.334 176.289 176.600 0.038 0.000 1.023 135 K CA 0.645 56.934 56.287 0.004 0.000 1.103 135 K CB 0.561 33.078 32.500 0.028 0.000 0.848 135 K HN 0.644 nan 8.250 nan 0.000 0.528 136 D N 0.652 121.061 120.400 0.014 0.000 2.720 136 D HA 0.151 4.791 4.640 0.000 0.000 0.285 136 D C 0.013 176.342 176.300 0.048 0.000 1.359 136 D CA -0.409 53.621 54.000 0.050 0.000 0.818 136 D CB -0.298 40.523 40.800 0.037 0.000 1.108 136 D HN 0.013 nan 8.370 nan 0.000 0.474 137 M N 0.374 119.973 119.600 -0.002 0.000 2.248 137 M HA 0.239 4.719 4.480 0.000 0.000 0.337 137 M C -0.237 176.176 176.300 0.188 0.000 1.121 137 M CA -0.034 55.272 55.300 0.009 0.000 1.155 137 M CB 1.671 34.149 32.600 -0.203 0.000 1.514 137 M HN -0.184 nan 8.290 nan 0.000 0.452 138 V N 4.031 124.033 119.914 0.147 0.000 2.540 138 V HA 0.479 4.599 4.120 0.000 0.000 0.302 138 V C -0.291 175.892 176.094 0.148 0.000 1.035 138 V CA -0.702 61.685 62.300 0.145 0.000 0.873 138 V CB 1.933 33.806 31.823 0.083 0.000 0.992 138 V HN 0.658 nan 8.190 nan 0.000 0.428 139 I N 3.870 124.520 120.570 0.133 0.000 2.353 139 I HA 0.811 4.981 4.170 0.000 0.000 0.293 139 I C 0.661 176.830 176.117 0.088 0.000 0.992 139 I CA 0.257 61.624 61.300 0.112 0.000 1.268 139 I CB 1.533 39.576 38.000 0.071 0.000 1.387 139 I HN 0.887 nan 8.210 nan 0.000 0.478 140 G N 6.755 115.628 108.800 0.123 0.000 2.317 140 G HA2 0.082 4.042 3.960 0.000 0.000 0.445 140 G HA3 0.082 4.042 3.960 0.000 0.000 0.445 140 G C -3.277 171.717 174.900 0.158 0.000 1.486 140 G CA -1.017 44.155 45.100 0.121 0.000 0.991 140 G HN 0.385 nan 8.290 nan 0.000 0.660 141 P HA 0.611 nan 4.420 nan 0.000 0.276 141 P C -0.558 176.847 177.300 0.175 0.000 1.252 141 P CA -0.467 62.717 63.100 0.139 0.000 0.802 141 P CB 1.684 33.441 31.700 0.094 0.000 1.035 142 V N 2.039 122.005 119.914 0.087 0.000 2.443 142 V HA 0.570 4.690 4.120 0.000 0.000 0.293 142 V C 0.362 176.474 176.094 0.030 0.000 1.021 142 V CA -0.397 61.928 62.300 0.043 0.000 0.848 142 V CB 0.907 32.739 31.823 0.015 0.000 0.998 142 V HN 0.807 nan 8.190 nan 0.000 0.424 143 R N 3.658 124.171 120.500 0.021 0.000 2.728 143 R HA 0.704 5.044 4.340 0.000 0.000 0.274 143 R C -2.013 174.288 176.300 0.001 0.000 1.030 143 R CA -1.021 55.089 56.100 0.016 0.000 0.876 143 R CB 1.142 31.460 30.300 0.030 0.000 1.259 143 R HN 0.352 nan 8.270 nan 0.000 0.468 144 L N 1.189 122.412 121.223 0.001 0.000 2.436 144 L HA 0.350 4.690 4.340 0.000 0.000 0.265 144 L C 0.380 177.240 176.870 -0.016 0.000 1.168 144 L CA -0.235 54.602 54.840 -0.006 0.000 0.815 144 L CB 1.094 43.156 42.059 0.005 0.000 1.109 144 L HN 0.809 nan 8.230 nan 0.000 0.462 145 L N 1.754 122.956 121.223 -0.035 0.000 2.526 145 L HA 0.494 4.834 4.340 0.000 0.000 0.210 145 L C 0.239 177.056 176.870 -0.088 0.000 1.048 145 L CA 0.320 55.117 54.840 -0.073 0.000 0.852 145 L CB 0.130 42.126 42.059 -0.106 0.000 1.128 145 L HN 0.675 nan 8.230 nan 0.000 0.482 146 A N 0.604 123.399 122.820 -0.041 0.000 2.594 146 A HA 0.697 5.017 4.320 0.000 0.000 0.295 146 A C -1.531 176.097 177.584 0.074 0.000 1.071 146 A CA -0.450 51.611 52.037 0.040 0.000 0.685 146 A CB 1.879 20.922 19.000 0.070 0.000 1.285 146 A HN 0.102 nan 8.150 nan 0.000 0.405 147 K N -0.264 120.200 120.400 0.107 0.000 2.543 147 K HA 0.841 5.161 4.320 0.000 0.000 0.255 147 K C -0.842 175.805 176.600 0.078 0.000 0.934 147 K CA 0.114 56.447 56.287 0.076 0.000 0.810 147 K CB 1.854 34.384 32.500 0.050 0.000 1.315 147 K HN 1.199 nan 8.250 nan 0.000 0.433 153 G N -0.083 108.729 108.800 0.021 0.000 2.324 153 G HA2 0.458 4.418 3.960 0.000 0.000 0.293 153 G HA3 0.458 4.418 3.960 0.000 0.000 0.293 153 G C -2.665 172.271 174.900 0.060 0.000 1.297 153 G CA -0.410 44.713 45.100 0.037 0.000 0.853 153 G HN 0.756 nan 8.290 nan 0.000 0.535 154 D N -1.237 119.214 120.400 0.086 0.000 2.340 154 D HA 0.820 5.460 4.640 0.000 0.000 0.240 154 D C -1.176 175.254 176.300 0.217 0.000 1.001 154 D CA -0.020 54.049 54.000 0.115 0.000 0.888 154 D CB 2.108 42.952 40.800 0.073 0.000 1.310 154 D HN 0.339 nan 8.370 nan 0.000 0.474 155 F N 0.793 120.747 119.950 0.007 0.000 2.664 155 F HA 0.768 5.295 4.527 0.000 0.000 0.317 155 F C -0.471 175.334 175.800 0.009 0.000 1.108 155 F CA -0.216 57.788 58.000 0.007 0.000 0.957 155 F CB 1.001 40.004 39.000 0.006 0.000 1.365 155 F HN 0.389 nan 8.300 nan 0.000 0.475 156 K N 0.000 119.851 120.400 -0.914 0.000 2.780 156 K HA 0.000 4.320 4.320 0.000 0.000 0.191 156 K CA 0.000 55.935 56.287 -0.586 0.000 0.838 156 K CB 0.000 32.323 32.500 -0.295 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543