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 2qe7_1_H DATA FIRST_RESID 1 DATA SEQUENCE MATVQVDIVT PERKVFQGEA DIVIARGVEG ELGVMAGHIP LVTPLKTAPV DATA SEQUENCE RIKQGDKETL IAVSGGFLEV RPDKVNILAD TAELPEEIDV ERAKKAKARH DATA SEQUENCE ETILKRLDKT DKDYLRHKRA LERAEVRLQV ANSKS 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 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 A N 2.189 125.016 122.820 0.011 0.000 3.176 2 A HA 0.936 5.255 4.320 -0.001 0.000 0.182 2 A C 0.285 177.877 177.584 0.014 0.000 2.036 2 A CA 0.068 52.113 52.037 0.012 0.000 0.938 2 A CB 0.670 19.677 19.000 0.013 0.000 1.909 2 A HN 0.748 nan 8.150 nan 0.000 0.760 3 T N -2.868 111.696 114.554 0.017 0.000 2.907 3 T HA 0.492 4.841 4.350 -0.001 0.000 0.344 3 T C -2.160 172.553 174.700 0.021 0.000 1.675 3 T CA -0.115 61.996 62.100 0.018 0.000 1.076 3 T CB 0.975 69.854 68.868 0.017 0.000 1.483 3 T HN 1.166 nan 8.240 nan 0.000 0.487 4 V N 3.527 123.454 119.914 0.021 0.000 2.891 4 V HA 0.445 4.564 4.120 -0.001 0.000 0.304 4 V C -0.578 175.527 176.094 0.019 0.000 1.171 4 V CA -0.852 61.461 62.300 0.022 0.000 0.943 4 V CB 2.356 34.196 31.823 0.028 0.000 1.037 4 V HN 0.971 nan 8.190 nan 0.000 0.427 5 Q N 2.159 121.971 119.800 0.020 0.000 2.332 5 Q HA 0.475 4.814 4.340 -0.001 0.000 0.263 5 Q C -0.942 175.067 176.000 0.016 0.000 0.979 5 Q CA -0.053 55.763 55.803 0.022 0.000 0.885 5 Q CB 1.690 30.442 28.738 0.022 0.000 1.218 5 Q HN 0.533 nan 8.270 nan 0.000 0.405 6 V N 3.095 123.022 119.914 0.022 0.000 2.454 6 V HA 0.117 4.236 4.120 -0.001 0.000 0.267 6 V C -1.323 174.794 176.094 0.039 0.000 0.993 6 V CA -0.750 61.557 62.300 0.012 0.000 0.836 6 V CB 1.326 33.141 31.823 -0.013 0.000 1.055 6 V HN 0.673 nan 8.190 nan 0.000 0.452 7 D N 4.696 125.121 120.400 0.041 0.000 2.499 7 D HA 0.336 4.976 4.640 -0.001 0.000 0.225 7 D C 0.506 176.839 176.300 0.056 0.000 1.124 7 D CA -0.146 53.891 54.000 0.063 0.000 0.938 7 D CB 1.171 41.998 40.800 0.046 0.000 1.014 7 D HN 0.677 nan 8.370 nan 0.000 0.517 8 I N -1.064 119.551 120.570 0.075 0.000 2.618 8 I HA 0.319 4.489 4.170 -0.001 0.000 0.284 8 I C -0.691 175.467 176.117 0.068 0.000 1.146 8 I CA -0.138 61.198 61.300 0.060 0.000 1.425 8 I CB 0.583 38.618 38.000 0.059 0.000 1.383 8 I HN -0.149 nan 8.210 nan 0.000 0.562 9 V N 5.080 125.015 119.914 0.036 0.000 2.567 9 V HA 0.228 4.348 4.120 -0.001 0.000 0.298 9 V C 0.249 176.347 176.094 0.006 0.000 1.047 9 V CA -0.507 61.808 62.300 0.025 0.000 0.880 9 V CB 1.644 33.478 31.823 0.018 0.000 1.009 9 V HN 0.943 nan 8.190 nan 0.000 0.429 10 T N 5.934 120.490 114.554 0.003 0.000 2.898 10 T HA 0.217 4.566 4.350 -0.001 0.000 0.301 10 T C -1.240 173.451 174.700 -0.014 0.000 1.049 10 T CA -1.022 61.071 62.100 -0.011 0.000 1.095 10 T CB 1.309 70.171 68.868 -0.010 0.000 0.976 10 T HN 0.504 nan 8.240 nan 0.000 0.539 11 P HA -0.154 nan 4.420 nan 0.000 0.218 11 P C 1.110 178.403 177.300 -0.013 0.000 1.152 11 P CA 1.475 64.564 63.100 -0.018 0.000 0.857 11 P CB 0.149 31.834 31.700 -0.025 0.000 0.787 12 E N -0.816 119.376 120.200 -0.013 0.000 1.998 12 E HA -0.050 4.299 4.350 -0.001 0.000 0.195 12 E C 0.578 177.172 176.600 -0.010 0.000 0.994 12 E CA 0.971 57.364 56.400 -0.011 0.000 0.835 12 E CB -0.115 29.578 29.700 -0.012 0.000 0.786 12 E HN 0.115 nan 8.360 nan 0.000 0.467 13 R N 0.139 120.632 120.500 -0.011 0.000 2.950 13 R HA 0.296 4.635 4.340 -0.001 0.000 0.253 13 R C -0.564 175.730 176.300 -0.010 0.000 1.168 13 R CA -0.798 55.295 56.100 -0.012 0.000 1.014 13 R CB 0.569 30.858 30.300 -0.018 0.000 1.228 13 R HN -0.116 nan 8.270 nan 0.000 0.487 14 K N 0.077 120.471 120.400 -0.011 0.000 2.187 14 K HA 0.175 4.495 4.320 -0.001 0.000 0.247 14 K C 0.379 176.970 176.600 -0.015 0.000 1.019 14 K CA -0.053 56.231 56.287 -0.006 0.000 0.893 14 K CB 0.397 32.892 32.500 -0.008 0.000 1.025 14 K HN 0.338 nan 8.250 nan 0.000 0.500 15 V N -0.608 119.310 119.914 0.008 0.000 3.938 15 V HA 0.215 4.334 4.120 -0.001 0.000 0.193 15 V C -0.022 176.014 176.094 -0.096 0.000 1.148 15 V CA 0.136 62.434 62.300 -0.003 0.000 1.354 15 V CB -0.100 31.802 31.823 0.131 0.000 1.627 15 V HN 0.481 nan 8.190 nan 0.000 0.512 16 F N 1.755 121.700 119.950 -0.009 0.000 2.332 16 F HA 0.464 4.991 4.527 -0.000 0.000 0.368 16 F C 1.264 177.060 175.800 -0.007 0.000 1.110 16 F CA -0.346 57.650 58.000 -0.008 0.000 1.087 16 F CB 1.446 40.441 39.000 -0.008 0.000 1.235 16 F HN 0.121 nan 8.300 nan 0.000 0.470 17 Q N 2.676 122.526 119.800 0.082 0.000 2.200 17 Q HA 0.136 4.476 4.340 -0.001 0.000 0.197 17 Q C 1.397 177.440 176.000 0.072 0.000 0.953 17 Q CA 0.413 56.250 55.803 0.057 0.000 0.851 17 Q CB -0.286 28.457 28.738 0.009 0.000 0.938 17 Q HN 0.749 nan 8.270 nan 0.000 0.488 18 G N 2.165 111.010 108.800 0.076 0.000 2.460 18 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.230 18 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.230 18 G C -0.339 174.605 174.900 0.073 0.000 1.248 18 G CA -0.119 45.023 45.100 0.070 0.000 0.863 18 G HN 0.154 nan 8.290 nan 0.000 0.549 19 E N 0.023 120.253 120.200 0.049 0.000 2.452 19 E HA 0.306 4.655 4.350 -0.001 0.000 0.261 19 E C 0.517 177.140 176.600 0.039 0.000 0.987 19 E CA 0.323 56.746 56.400 0.039 0.000 0.926 19 E CB 0.657 30.374 29.700 0.028 0.000 0.934 19 E HN 0.579 nan 8.360 nan 0.000 0.452 20 A N 3.524 126.361 122.820 0.028 0.000 2.305 20 A HA 0.172 4.491 4.320 -0.001 0.000 0.322 20 A C 0.233 177.824 177.584 0.012 0.000 1.187 20 A CA -0.724 51.322 52.037 0.016 0.000 0.825 20 A CB 0.763 19.763 19.000 -0.001 0.000 1.164 20 A HN 0.621 nan 8.150 nan 0.000 0.498 21 D N 1.058 121.464 120.400 0.009 0.000 2.084 21 D HA 0.039 4.678 4.640 -0.001 0.000 0.199 21 D C 0.739 177.044 176.300 0.007 0.000 0.981 21 D CA 1.956 55.962 54.000 0.009 0.000 0.841 21 D CB -0.018 40.787 40.800 0.008 0.000 0.997 21 D HN 0.707 nan 8.370 nan 0.000 0.454 22 I N -1.692 118.878 120.570 -0.000 0.000 2.722 22 I HA 0.497 4.666 4.170 -0.001 0.000 0.295 22 I C -0.954 175.153 176.117 -0.017 0.000 1.161 22 I CA -1.034 60.266 61.300 -0.000 0.000 1.032 22 I CB 2.589 40.591 38.000 0.003 0.000 1.244 22 I HN -0.348 nan 8.210 nan 0.000 0.421 23 V N 5.776 125.679 119.914 -0.019 0.000 2.864 23 V HA 0.655 4.775 4.120 -0.001 0.000 0.314 23 V C -0.130 175.941 176.094 -0.038 0.000 1.073 23 V CA -0.668 61.607 62.300 -0.042 0.000 0.956 23 V CB 2.255 34.046 31.823 -0.055 0.000 1.023 23 V HN 0.729 nan 8.190 nan 0.000 0.435 24 I N 0.575 121.114 120.570 -0.051 0.000 2.769 24 I HA 1.027 5.196 4.170 -0.001 0.000 0.298 24 I C -0.685 175.402 176.117 -0.050 0.000 1.128 24 I CA -0.905 60.371 61.300 -0.041 0.000 1.031 24 I CB 1.631 39.611 38.000 -0.033 0.000 1.235 24 I HN 0.865 nan 8.210 nan 0.000 0.423 25 A N 5.275 128.072 122.820 -0.038 0.000 2.612 25 A HA 0.789 5.108 4.320 -0.001 0.000 0.293 25 A C -1.209 176.362 177.584 -0.023 0.000 1.075 25 A CA -0.905 51.110 52.037 -0.037 0.000 0.680 25 A CB 1.649 20.624 19.000 -0.042 0.000 1.279 25 A HN 0.753 nan 8.150 nan 0.000 0.411 26 R N 1.201 121.689 120.500 -0.019 0.000 2.312 26 R HA 0.477 4.816 4.340 -0.001 0.000 0.310 26 R C 0.515 176.813 176.300 -0.004 0.000 1.064 26 R CA -0.141 55.952 56.100 -0.010 0.000 0.983 26 R CB 1.616 31.910 30.300 -0.011 0.000 1.139 26 R HN 0.895 nan 8.270 nan 0.000 0.536 27 G N 0.498 109.299 108.800 0.001 0.000 2.621 27 G HA2 0.157 4.116 3.960 -0.001 0.000 0.271 27 G HA3 0.157 4.116 3.960 -0.001 0.000 0.271 27 G C 1.025 175.932 174.900 0.012 0.000 1.236 27 G CA -0.642 44.463 45.100 0.009 0.000 0.958 27 G HN 0.267 nan 8.290 nan 0.000 0.512 28 V N 0.347 120.272 119.914 0.019 0.000 2.358 28 V HA -0.072 4.047 4.120 -0.001 0.000 0.246 28 V C 1.947 178.049 176.094 0.012 0.000 1.047 28 V CA 2.257 64.567 62.300 0.018 0.000 1.035 28 V CB -0.525 31.314 31.823 0.026 0.000 0.658 28 V HN 0.848 nan 8.190 nan 0.000 0.452 29 E N -0.136 120.070 120.200 0.011 0.000 2.542 29 E HA 0.525 4.875 4.350 -0.001 0.000 0.224 29 E C 0.523 177.128 176.600 0.008 0.000 1.110 29 E CA 0.456 56.861 56.400 0.008 0.000 1.350 29 E CB 0.386 30.090 29.700 0.007 0.000 1.302 29 E HN 0.434 nan 8.360 nan 0.000 0.435 30 G N 1.052 109.857 108.800 0.008 0.000 2.278 30 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.265 30 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.265 30 G C -1.651 173.252 174.900 0.006 0.000 1.329 30 G CA -1.007 44.097 45.100 0.007 0.000 1.017 30 G HN 0.121 nan 8.290 nan 0.000 0.472 31 E N 0.030 120.234 120.200 0.007 0.000 2.155 31 E HA 0.504 4.853 4.350 -0.001 0.000 0.264 31 E C -0.714 175.891 176.600 0.007 0.000 0.886 31 E CA -0.520 55.882 56.400 0.004 0.000 0.752 31 E CB 1.865 31.566 29.700 0.003 0.000 1.133 31 E HN 0.344 nan 8.360 nan 0.000 0.414 32 L N 3.055 124.277 121.223 -0.002 0.000 2.272 32 L HA 0.347 4.686 4.340 -0.001 0.000 0.284 32 L C 0.547 177.404 176.870 -0.021 0.000 1.045 32 L CA -0.415 54.421 54.840 -0.007 0.000 0.842 32 L CB 0.973 43.017 42.059 -0.026 0.000 1.224 32 L HN 0.625 nan 8.230 nan 0.000 0.430 33 G N 4.088 112.889 108.800 0.003 0.000 2.915 33 G HA2 0.298 4.257 3.960 -0.001 0.000 0.298 33 G HA3 0.298 4.257 3.960 -0.001 0.000 0.298 33 G C 0.195 175.089 174.900 -0.011 0.000 0.837 33 G CA -0.344 44.756 45.100 -0.000 0.000 1.752 33 G HN 0.346 nan 8.290 nan 0.000 0.526 34 V N 3.885 123.750 119.914 -0.082 0.000 2.681 34 V HA 0.013 4.133 4.120 -0.001 0.000 0.306 34 V C 0.630 176.693 176.094 -0.053 0.000 1.077 34 V CA 0.573 62.775 62.300 -0.164 0.000 1.224 34 V CB 0.669 32.406 31.823 -0.143 0.000 0.879 34 V HN 0.619 nan 8.190 nan 0.000 0.494 35 M N 2.874 122.467 119.600 -0.011 0.000 2.351 35 M HA 0.723 5.202 4.480 -0.001 0.000 0.428 35 M C -0.476 175.918 176.300 0.157 0.000 2.017 35 M CA -0.324 55.055 55.300 0.132 0.000 1.199 35 M CB 0.921 33.660 32.600 0.231 0.000 3.126 35 M HN 0.587 nan 8.290 nan 0.000 0.810 36 A N -0.619 122.318 122.820 0.194 0.000 2.402 36 A HA 0.640 4.959 4.320 -0.001 0.000 0.291 36 A C 0.192 177.836 177.584 0.099 0.000 1.051 36 A CA 0.270 52.387 52.037 0.132 0.000 0.716 36 A CB 0.916 19.956 19.000 0.066 0.000 1.223 36 A HN 1.333 nan 8.150 nan 0.000 0.425 37 G N 1.472 110.331 108.800 0.099 0.000 2.175 37 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.182 37 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.182 37 G C 0.051 174.952 174.900 0.002 0.000 1.003 37 G CA 0.141 45.257 45.100 0.027 0.000 0.666 37 G HN 1.062 nan 8.290 nan 0.000 0.506 38 H N 0.470 119.540 119.070 0.001 0.000 2.745 38 H HA 0.578 5.133 4.556 -0.001 0.000 0.373 38 H C 1.663 176.992 175.328 0.001 0.000 1.226 38 H CA 0.952 57.001 56.048 0.001 0.000 1.435 38 H CB 0.639 30.402 29.762 0.001 0.000 1.461 38 H HN 0.613 nan 8.280 nan 0.000 0.616 39 I N -0.791 119.852 120.570 0.121 0.000 3.078 39 I HA 0.426 4.595 4.170 -0.001 0.000 0.318 39 I C -2.319 173.845 176.117 0.078 0.000 1.016 39 I CA -2.635 58.706 61.300 0.070 0.000 1.130 39 I CB 0.911 38.934 38.000 0.039 0.000 1.397 39 I HN 0.267 nan 8.210 nan 0.000 0.570 40 P HA 0.202 nan 4.420 nan 0.000 0.260 40 P C -1.192 176.127 177.300 0.032 0.000 1.185 40 P CA 0.584 63.703 63.100 0.033 0.000 0.763 40 P CB 0.199 31.911 31.700 0.019 0.000 0.776 41 L N 4.006 125.245 121.223 0.025 0.000 2.491 41 L HA 0.473 4.812 4.340 -0.001 0.000 0.267 41 L C -0.802 176.070 176.870 0.005 0.000 0.971 41 L CA -0.656 54.196 54.840 0.020 0.000 0.857 41 L CB 2.137 44.216 42.059 0.034 0.000 1.226 41 L HN 0.024 nan 8.230 nan 0.000 0.408 42 V N 1.700 121.613 119.914 -0.002 0.000 2.686 42 V HA 0.843 4.962 4.120 -0.001 0.000 0.306 42 V C -0.364 175.715 176.094 -0.024 0.000 1.065 42 V CA -0.340 61.955 62.300 -0.009 0.000 0.894 42 V CB 2.287 34.096 31.823 -0.023 0.000 1.004 42 V HN 0.792 nan 8.190 nan 0.000 0.424 43 T N 5.268 119.816 114.554 -0.010 0.000 2.907 43 T HA 0.422 4.771 4.350 -0.001 0.000 0.344 43 T C -3.185 171.545 174.700 0.051 0.000 1.675 43 T CA -0.876 61.215 62.100 -0.016 0.000 1.076 43 T CB 2.299 71.164 68.868 -0.005 0.000 1.483 43 T HN 0.369 nan 8.240 nan 0.000 0.487 44 P HA 0.225 nan 4.420 nan 0.000 0.261 44 P C -0.333 177.050 177.300 0.137 0.000 1.183 44 P CA -0.007 63.219 63.100 0.210 0.000 0.761 44 P CB 0.267 32.060 31.700 0.156 0.000 0.785 45 L N 3.208 124.515 121.223 0.140 0.000 2.472 45 L HA 0.389 4.729 4.340 -0.001 0.000 0.256 45 L C 1.181 178.074 176.870 0.038 0.000 1.111 45 L CA -0.731 54.147 54.840 0.062 0.000 0.800 45 L CB 0.746 42.827 42.059 0.037 0.000 1.286 45 L HN 0.326 nan 8.230 nan 0.000 0.479 46 K N -0.880 119.529 120.400 0.014 0.000 2.502 46 K HA 0.213 4.533 4.320 -0.001 0.000 0.252 46 K C 0.059 176.651 176.600 -0.013 0.000 1.043 46 K CA -0.617 55.671 56.287 0.003 0.000 0.999 46 K CB 0.794 33.295 32.500 0.001 0.000 1.343 46 K HN 0.338 nan 8.250 nan 0.000 0.513 47 T N 0.593 115.137 114.554 -0.017 0.000 3.473 47 T HA 0.195 4.544 4.350 -0.001 0.000 0.247 47 T C -0.140 174.547 174.700 -0.022 0.000 1.010 47 T CA -0.258 61.827 62.100 -0.025 0.000 0.940 47 T CB -0.976 67.876 68.868 -0.027 0.000 1.068 47 T HN 0.509 nan 8.240 nan 0.000 0.604 48 A N 2.199 125.007 122.820 -0.021 0.000 2.286 48 A HA 0.697 5.016 4.320 -0.001 0.000 0.286 48 A C -2.563 175.003 177.584 -0.030 0.000 1.097 48 A CA -1.688 50.336 52.037 -0.022 0.000 0.821 48 A CB 0.400 19.389 19.000 -0.019 0.000 1.076 48 A HN 0.315 nan 8.150 nan 0.000 0.490 49 P HA 0.311 nan 4.420 nan 0.000 0.281 49 P C -0.768 176.495 177.300 -0.062 0.000 1.252 49 P CA -0.024 63.048 63.100 -0.046 0.000 0.778 49 P CB 1.012 32.687 31.700 -0.041 0.000 0.895 50 V N 4.960 124.821 119.914 -0.088 0.000 2.205 50 V HA 0.221 4.340 4.120 -0.001 0.000 0.263 50 V C 0.658 176.644 176.094 -0.179 0.000 1.138 50 V CA -0.534 61.700 62.300 -0.111 0.000 1.059 50 V CB -0.462 31.301 31.823 -0.101 0.000 1.232 50 V HN 0.445 nan 8.190 nan 0.000 0.469 51 R N 3.913 124.319 120.500 -0.156 0.000 2.710 51 R HA 0.137 4.476 4.340 -0.001 0.000 0.301 51 R C 0.402 176.571 176.300 -0.218 0.000 1.331 51 R CA 0.237 56.221 56.100 -0.192 0.000 0.996 51 R CB -0.287 29.945 30.300 -0.114 0.000 1.075 51 R HN 0.722 nan 8.270 nan 0.000 0.500 52 I N 0.467 120.819 120.570 -0.363 0.000 2.293 52 I HA 0.116 4.285 4.170 -0.001 0.000 0.299 52 I C -0.176 175.821 176.117 -0.200 0.000 1.153 52 I CA -0.404 60.722 61.300 -0.291 0.000 1.302 52 I CB -0.061 37.722 38.000 -0.361 0.000 1.460 52 I HN 0.247 nan 8.210 nan 0.000 0.552 53 K N 6.378 126.716 120.400 -0.103 0.000 2.451 53 K HA 0.165 4.484 4.320 -0.001 0.000 0.280 53 K C -0.207 176.393 176.600 -0.001 0.000 1.020 53 K CA 0.205 56.466 56.287 -0.043 0.000 1.008 53 K CB 0.466 32.949 32.500 -0.029 0.000 0.917 53 K HN 0.626 nan 8.250 nan 0.000 0.478 54 Q N 1.499 121.318 119.800 0.032 0.000 3.394 54 Q HA 0.233 4.572 4.340 -0.001 0.000 0.285 54 Q C 0.008 176.035 176.000 0.045 0.000 0.866 54 Q CA -0.390 55.445 55.803 0.054 0.000 0.844 54 Q CB 1.490 30.290 28.738 0.103 0.000 1.472 54 Q HN 1.025 nan 8.270 nan 0.000 0.401 55 G N 0.941 109.759 108.800 0.029 0.000 2.155 55 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.130 55 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.130 55 G C 0.020 174.931 174.900 0.018 0.000 1.027 55 G CA -0.285 44.830 45.100 0.024 0.000 0.705 55 G HN 0.468 nan 8.290 nan 0.000 0.496 56 D N -0.823 119.585 120.400 0.014 0.000 2.946 56 D HA -0.149 4.490 4.640 -0.001 0.000 0.202 56 D C 0.829 177.135 176.300 0.010 0.000 1.068 56 D CA 1.826 55.831 54.000 0.008 0.000 1.011 56 D CB -0.916 39.888 40.800 0.008 0.000 1.105 56 D HN 0.805 nan 8.370 nan 0.000 0.425 57 K N 1.498 121.909 120.400 0.018 0.000 2.351 57 K HA 0.239 4.558 4.320 -0.001 0.000 0.287 57 K C 0.251 176.859 176.600 0.014 0.000 1.068 57 K CA 0.402 56.702 56.287 0.023 0.000 0.998 57 K CB 0.511 33.034 32.500 0.040 0.000 0.968 57 K HN 0.232 nan 8.250 nan 0.000 0.464 58 E N 1.529 121.731 120.200 0.004 0.000 2.204 58 E HA 0.309 4.658 4.350 -0.001 0.000 0.276 58 E C -0.489 176.107 176.600 -0.008 0.000 0.974 58 E CA -0.591 55.802 56.400 -0.012 0.000 0.815 58 E CB 1.972 31.663 29.700 -0.015 0.000 1.119 58 E HN 0.433 nan 8.360 nan 0.000 0.393 59 T N 1.770 116.307 114.554 -0.028 0.000 3.393 59 T HA 0.252 4.602 4.350 -0.001 0.000 0.359 59 T C -1.137 173.535 174.700 -0.046 0.000 1.380 59 T CA -0.756 61.334 62.100 -0.016 0.000 1.132 59 T CB 0.331 69.212 68.868 0.022 0.000 1.284 59 T HN 0.381 nan 8.240 nan 0.000 0.477 60 L N 5.143 126.348 121.223 -0.030 0.000 2.483 60 L HA 0.532 4.872 4.340 -0.001 0.000 0.275 60 L C 0.738 177.584 176.870 -0.040 0.000 1.220 60 L CA -0.544 54.273 54.840 -0.039 0.000 0.833 60 L CB 0.087 42.134 42.059 -0.021 0.000 1.102 60 L HN 0.688 nan 8.230 nan 0.000 0.490 61 I N -0.601 119.936 120.570 -0.055 0.000 2.646 61 I HA 0.755 4.924 4.170 -0.001 0.000 0.299 61 I C -0.367 175.743 176.117 -0.013 0.000 1.036 61 I CA -0.881 60.399 61.300 -0.034 0.000 1.074 61 I CB 2.070 40.011 38.000 -0.098 0.000 1.258 61 I HN 0.618 nan 8.210 nan 0.000 0.430 62 A N 6.207 129.035 122.820 0.013 0.000 2.269 62 A HA 0.711 5.030 4.320 -0.001 0.000 0.302 62 A C -0.571 177.013 177.584 0.000 0.000 1.266 62 A CA -0.350 51.690 52.037 0.005 0.000 0.894 62 A CB 0.379 19.387 19.000 0.012 0.000 1.147 62 A HN 0.605 nan 8.150 nan 0.000 0.537 63 V N 2.038 121.943 119.914 -0.015 0.000 2.971 63 V HA 0.709 4.828 4.120 -0.001 0.000 0.309 63 V C -0.176 175.899 176.094 -0.033 0.000 1.130 63 V CA -0.105 62.181 62.300 -0.023 0.000 0.964 63 V CB 2.648 34.456 31.823 -0.027 0.000 1.029 63 V HN 1.192 nan 8.190 nan 0.000 0.427 64 S N 1.069 116.742 115.700 -0.044 0.000 2.564 64 S HA 0.800 5.269 4.470 -0.001 0.000 0.141 64 S C -0.210 174.346 174.600 -0.073 0.000 1.474 64 S CA 0.051 58.220 58.200 -0.053 0.000 1.236 64 S CB 0.907 64.075 63.200 -0.054 0.000 1.481 64 S HN 1.993 nan 8.310 nan 0.000 0.397 65 G N 0.241 108.991 108.800 -0.083 0.000 2.291 65 G HA2 0.565 4.525 3.960 -0.001 0.000 0.249 65 G HA3 0.565 4.525 3.960 -0.001 0.000 0.249 65 G C 0.114 174.907 174.900 -0.178 0.000 1.340 65 G CA 0.185 45.202 45.100 -0.138 0.000 1.017 65 G HN 2.174 nan 8.290 nan 0.000 0.470 66 G N -1.492 107.112 108.800 -0.327 0.000 2.757 66 G HA2 0.300 4.259 3.960 -0.001 0.000 0.686 66 G HA3 0.300 4.259 3.960 -0.001 0.000 0.686 66 G C -0.287 174.421 174.900 -0.320 0.000 1.452 66 G CA 0.109 45.000 45.100 -0.349 0.000 0.922 66 G HN 1.362 nan 8.290 nan 0.000 0.588 67 F N -0.366 119.579 119.950 -0.009 0.000 2.509 67 F HA 0.753 5.279 4.527 -0.001 0.000 0.334 67 F C 1.191 176.984 175.800 -0.013 0.000 1.060 67 F CA -1.234 56.760 58.000 -0.010 0.000 0.997 67 F CB 1.354 40.349 39.000 -0.008 0.000 1.271 67 F HN 0.403 nan 8.300 nan 0.000 0.488 68 L N 0.627 121.979 121.223 0.214 0.000 2.375 68 L HA 0.482 4.821 4.340 -0.001 0.000 0.268 68 L C -0.701 176.206 176.870 0.062 0.000 1.058 68 L CA -0.396 54.499 54.840 0.091 0.000 0.803 68 L CB 1.689 43.779 42.059 0.052 0.000 1.212 68 L HN 0.616 nan 8.230 nan 0.000 0.451 69 E N 1.304 121.521 120.200 0.028 0.000 2.499 69 E HA 0.395 4.745 4.350 -0.001 0.000 0.327 69 E C -1.993 174.606 176.600 -0.002 0.000 0.929 69 E CA -0.234 56.177 56.400 0.019 0.000 0.788 69 E CB 1.821 31.538 29.700 0.029 0.000 1.452 69 E HN 0.250 nan 8.360 nan 0.000 0.387 70 V N 3.716 123.628 119.914 -0.004 0.000 2.789 70 V HA 0.679 4.798 4.120 -0.001 0.000 0.311 70 V C 0.001 176.104 176.094 0.015 0.000 1.073 70 V CA -0.700 61.591 62.300 -0.015 0.000 0.921 70 V CB 2.156 33.952 31.823 -0.046 0.000 1.009 70 V HN 0.613 nan 8.190 nan 0.000 0.426 71 R N 2.757 123.273 120.500 0.027 0.000 2.906 71 R HA 0.437 4.777 4.340 -0.001 0.000 0.258 71 R C -2.266 174.074 176.300 0.067 0.000 1.156 71 R CA -1.616 54.509 56.100 0.042 0.000 0.996 71 R CB 1.501 31.818 30.300 0.027 0.000 1.259 71 R HN 0.316 nan 8.270 nan 0.000 0.462 72 P HA -0.062 nan 4.420 nan 0.000 0.228 72 P C -0.417 176.914 177.300 0.052 0.000 1.151 72 P CA 1.406 64.539 63.100 0.055 0.000 0.770 72 P CB 0.335 32.054 31.700 0.033 0.000 0.786 73 D N -2.087 118.338 120.400 0.043 0.000 3.093 73 D HA 0.127 4.766 4.640 -0.001 0.000 0.206 73 D C 0.452 176.768 176.300 0.027 0.000 1.512 73 D CA 0.448 54.468 54.000 0.034 0.000 1.420 73 D CB -0.040 40.775 40.800 0.024 0.000 1.166 73 D HN -0.033 nan 8.370 nan 0.000 0.285 74 K N 0.404 120.815 120.400 0.020 0.000 2.090 74 K HA 0.675 4.995 4.320 -0.001 0.000 0.249 74 K C -0.858 175.743 176.600 0.001 0.000 0.995 74 K CA -0.596 55.698 56.287 0.012 0.000 0.914 74 K CB 2.412 34.920 32.500 0.013 0.000 1.057 74 K HN -0.192 nan 8.250 nan 0.000 0.462 75 V N 2.629 122.541 119.914 -0.004 0.000 2.577 75 V HA 0.206 4.325 4.120 -0.001 0.000 0.294 75 V C -1.529 174.563 176.094 -0.003 0.000 1.052 75 V CA -1.068 61.223 62.300 -0.016 0.000 0.891 75 V CB 1.576 33.372 31.823 -0.046 0.000 1.017 75 V HN 0.734 nan 8.190 nan 0.000 0.436 76 N N 5.205 123.908 118.700 0.005 0.000 2.399 76 N HA 0.623 5.362 4.740 -0.001 0.000 0.280 76 N C -0.637 174.883 175.510 0.017 0.000 1.008 76 N CA -0.392 52.667 53.050 0.014 0.000 0.894 76 N CB 2.461 40.959 38.487 0.018 0.000 1.273 76 N HN 0.821 nan 8.380 nan 0.000 0.486 77 I N -1.144 119.435 120.570 0.014 0.000 2.377 77 I HA 0.451 4.620 4.170 -0.001 0.000 0.293 77 I C -0.188 175.931 176.117 0.003 0.000 0.987 77 I CA -0.811 60.498 61.300 0.015 0.000 1.185 77 I CB 1.154 39.156 38.000 0.003 0.000 1.341 77 I HN 0.258 nan 8.210 nan 0.000 0.455 78 L N 6.404 127.625 121.223 -0.003 0.000 2.998 78 L HA 0.450 4.790 4.340 -0.001 0.000 0.234 78 L C 1.129 177.945 176.870 -0.089 0.000 1.350 78 L CA -0.360 54.461 54.840 -0.033 0.000 1.202 78 L CB -0.673 41.374 42.059 -0.020 0.000 1.583 78 L HN 0.837 nan 8.230 nan 0.000 0.456 79 A N -0.032 122.746 122.820 -0.071 0.000 2.492 79 A HA 0.072 4.391 4.320 -0.001 0.000 0.236 79 A C 0.458 177.986 177.584 -0.093 0.000 1.078 79 A CA -0.053 51.929 52.037 -0.092 0.000 0.773 79 A CB 0.457 19.425 19.000 -0.053 0.000 1.023 79 A HN 0.386 nan 8.150 nan 0.000 0.504 80 D N -0.333 120.003 120.400 -0.107 0.000 1.905 80 D HA 0.139 4.779 4.640 -0.001 0.000 0.296 80 D C 1.079 177.345 176.300 -0.056 0.000 1.073 80 D CA 1.498 55.445 54.000 -0.089 0.000 0.957 80 D CB -0.356 40.385 40.800 -0.098 0.000 1.165 80 D HN 0.631 nan 8.370 nan 0.000 0.422 81 T N -0.437 114.087 114.554 -0.050 0.000 2.765 81 T HA 0.429 4.778 4.350 -0.001 0.000 0.284 81 T C -0.530 174.157 174.700 -0.023 0.000 0.946 81 T CA -0.256 61.824 62.100 -0.033 0.000 1.185 81 T CB -0.742 68.105 68.868 -0.035 0.000 0.887 81 T HN 0.331 nan 8.240 nan 0.000 0.532 82 A N 4.629 127.444 122.820 -0.008 0.000 2.556 82 A HA 0.863 5.183 4.320 -0.001 0.000 0.294 82 A C -0.586 177.015 177.584 0.028 0.000 1.091 82 A CA -0.939 51.105 52.037 0.012 0.000 0.704 82 A CB 1.594 20.605 19.000 0.019 0.000 1.300 82 A HN 0.933 nan 8.150 nan 0.000 0.406 83 E N 0.734 120.965 120.200 0.053 0.000 2.447 83 E HA 0.616 4.965 4.350 -0.001 0.000 0.279 83 E C -1.272 175.398 176.600 0.117 0.000 1.053 83 E CA -0.990 55.445 56.400 0.058 0.000 0.840 83 E CB 0.794 30.512 29.700 0.030 0.000 1.409 83 E HN 0.481 nan 8.360 nan 0.000 0.461 84 L N 0.246 121.521 121.223 0.086 0.000 2.476 84 L HA 0.201 4.541 4.340 -0.001 0.000 0.255 84 L C -1.598 175.357 176.870 0.141 0.000 1.218 84 L CA -1.713 53.207 54.840 0.133 0.000 0.819 84 L CB 0.132 42.178 42.059 -0.022 0.000 1.119 84 L HN 0.489 nan 8.230 nan 0.000 0.485 85 P HA -0.095 nan 4.420 nan 0.000 0.228 85 P C 0.483 177.823 177.300 0.067 0.000 1.151 85 P CA 1.173 64.345 63.100 0.120 0.000 0.770 85 P CB 0.254 32.041 31.700 0.145 0.000 0.786 86 E N -1.493 118.738 120.200 0.051 0.000 2.453 86 E HA 0.017 4.366 4.350 -0.001 0.000 0.211 86 E C 1.446 178.056 176.600 0.018 0.000 0.897 86 E CA -0.032 56.384 56.400 0.028 0.000 1.063 86 E CB 0.088 29.798 29.700 0.017 0.000 1.080 86 E HN 0.262 nan 8.360 nan 0.000 0.512 87 E N 1.624 121.835 120.200 0.018 0.000 2.482 87 E HA -0.042 4.307 4.350 -0.001 0.000 0.196 87 E C 0.656 177.265 176.600 0.015 0.000 1.047 87 E CA 0.001 56.407 56.400 0.010 0.000 0.869 87 E CB 0.033 29.735 29.700 0.003 0.000 0.836 87 E HN 0.262 nan 8.360 nan 0.000 0.520 88 I N 1.051 121.635 120.570 0.023 0.000 2.460 88 I HA 0.113 4.283 4.170 -0.001 0.000 0.297 88 I C -0.786 175.341 176.117 0.017 0.000 1.139 88 I CA -0.382 60.931 61.300 0.021 0.000 1.340 88 I CB 0.075 38.089 38.000 0.025 0.000 1.444 88 I HN -0.239 nan 8.210 nan 0.000 0.557 89 D N 6.270 126.679 120.400 0.014 0.000 2.342 89 D HA 0.056 4.695 4.640 -0.001 0.000 0.260 89 D C 1.420 177.729 176.300 0.016 0.000 1.278 89 D CA -0.081 53.927 54.000 0.014 0.000 0.910 89 D CB 1.971 42.778 40.800 0.013 0.000 1.079 89 D HN 0.424 nan 8.370 nan 0.000 0.496 90 V N 2.883 122.806 119.914 0.015 0.000 2.490 90 V HA -0.218 3.901 4.120 -0.001 0.000 0.250 90 V C 2.078 178.183 176.094 0.018 0.000 1.061 90 V CA 1.483 63.792 62.300 0.016 0.000 1.064 90 V CB -0.359 31.473 31.823 0.014 0.000 0.670 90 V HN 0.510 nan 8.190 nan 0.000 0.461 91 E N 0.027 120.237 120.200 0.017 0.000 2.158 91 E HA -0.085 4.264 4.350 -0.001 0.000 0.191 91 E C 2.386 179.000 176.600 0.023 0.000 0.982 91 E CA 0.460 56.871 56.400 0.017 0.000 0.823 91 E CB -0.102 29.606 29.700 0.013 0.000 0.766 91 E HN 0.564 nan 8.360 nan 0.000 0.468 92 R N 0.457 120.972 120.500 0.024 0.000 2.189 92 R HA 0.005 4.344 4.340 -0.001 0.000 0.223 92 R C 1.985 178.312 176.300 0.046 0.000 1.092 92 R CA 0.886 57.005 56.100 0.033 0.000 0.989 92 R CB -0.028 30.289 30.300 0.028 0.000 0.876 92 R HN 0.046 nan 8.270 nan 0.000 0.457 93 A N 0.993 123.836 122.820 0.038 0.000 2.132 93 A HA 0.007 4.326 4.320 -0.001 0.000 0.213 93 A C 1.581 179.195 177.584 0.050 0.000 1.154 93 A CA 0.444 52.508 52.037 0.045 0.000 0.753 93 A CB 0.120 19.138 19.000 0.030 0.000 0.826 93 A HN 0.102 nan 8.150 nan 0.000 0.469 94 K N -0.524 119.899 120.400 0.039 0.000 2.486 94 K HA 0.006 4.326 4.320 -0.001 0.000 0.194 94 K C 1.358 177.979 176.600 0.035 0.000 1.033 94 K CA 0.547 56.854 56.287 0.033 0.000 1.004 94 K CB 0.140 32.653 32.500 0.022 0.000 0.798 94 K HN 0.077 nan 8.250 nan 0.000 0.495 95 K N 0.607 121.035 120.400 0.046 0.000 2.168 95 K HA 0.137 4.456 4.320 -0.001 0.000 0.201 95 K C 1.695 178.329 176.600 0.056 0.000 1.049 95 K CA 0.682 56.991 56.287 0.037 0.000 0.974 95 K CB -0.145 32.376 32.500 0.034 0.000 0.792 95 K HN 0.039 nan 8.250 nan 0.000 0.463 96 A N 0.895 123.810 122.820 0.158 0.000 2.121 96 A HA -0.080 4.239 4.320 -0.001 0.000 0.218 96 A C 1.363 179.082 177.584 0.224 0.000 1.154 96 A CA 1.137 53.401 52.037 0.378 0.000 0.679 96 A CB -0.228 19.035 19.000 0.440 0.000 0.795 96 A HN 0.036 nan 8.150 nan 0.000 0.458 97 K N -0.481 119.986 120.400 0.111 0.000 2.546 97 K HA 0.308 4.627 4.320 -0.001 0.000 0.198 97 K C 0.551 177.174 176.600 0.040 0.000 1.028 97 K CA 0.745 57.074 56.287 0.070 0.000 1.150 97 K CB 0.041 32.570 32.500 0.049 0.000 0.876 97 K HN 0.478 nan 8.250 nan 0.000 0.508 98 A N -0.342 122.491 122.820 0.022 0.000 2.431 98 A HA 0.202 4.521 4.320 -0.001 0.000 0.221 98 A C 1.257 178.803 177.584 -0.063 0.000 1.291 98 A CA -0.356 51.673 52.037 -0.013 0.000 1.135 98 A CB 0.397 19.391 19.000 -0.011 0.000 1.095 98 A HN 0.129 nan 8.150 nan 0.000 0.461 99 R N -1.315 119.116 120.500 -0.115 0.000 2.215 99 R HA 0.224 4.564 4.340 -0.001 0.000 0.190 99 R C 1.416 177.502 176.300 -0.357 0.000 0.968 99 R CA 1.032 56.954 56.100 -0.297 0.000 1.122 99 R CB 0.073 30.071 30.300 -0.502 0.000 1.151 99 R HN 0.605 nan 8.270 nan 0.000 0.582 100 H N -0.084 118.997 119.070 0.018 0.000 2.516 100 H HA 0.206 4.762 4.556 -0.001 0.000 0.284 100 H C 1.293 176.621 175.328 -0.000 0.000 0.999 100 H CA 0.422 56.484 56.048 0.023 0.000 1.303 100 H CB 0.443 30.306 29.762 0.169 0.000 1.452 100 H HN 0.121 nan 8.280 nan 0.000 0.530 101 E N 0.102 120.375 120.200 0.123 0.000 2.158 101 E HA -0.084 4.265 4.350 -0.001 0.000 0.191 101 E C 1.322 177.939 176.600 0.028 0.000 0.982 101 E CA 1.193 57.639 56.400 0.076 0.000 0.823 101 E CB 0.120 29.863 29.700 0.071 0.000 0.766 101 E HN 0.191 nan 8.360 nan 0.000 0.468 102 T N 0.460 115.014 114.554 -0.001 0.000 3.144 102 T HA 0.103 4.452 4.350 -0.001 0.000 0.249 102 T C 1.396 176.070 174.700 -0.043 0.000 1.089 102 T CA 0.074 62.162 62.100 -0.019 0.000 0.989 102 T CB -0.049 68.804 68.868 -0.025 0.000 0.992 102 T HN 0.282 nan 8.240 nan 0.000 0.540 103 I N -3.046 117.487 120.570 -0.062 0.000 4.526 103 I HA 0.460 4.629 4.170 -0.001 0.000 0.330 103 I C 0.199 176.251 176.117 -0.108 0.000 1.323 103 I CA -0.252 60.989 61.300 -0.098 0.000 1.218 103 I CB 0.232 38.140 38.000 -0.154 0.000 1.233 103 I HN -0.065 nan 8.210 nan 0.000 0.430 104 L N 4.478 125.655 121.223 -0.076 0.000 2.376 104 L HA 0.278 4.617 4.340 -0.001 0.000 0.250 104 L C 0.615 177.463 176.870 -0.035 0.000 1.335 104 L CA 0.456 55.247 54.840 -0.081 0.000 1.214 104 L CB -0.403 41.651 42.059 -0.009 0.000 1.395 104 L HN 0.508 nan 8.230 nan 0.000 0.424 105 K N -0.607 119.758 120.400 -0.057 0.000 1.836 105 K HA 0.045 4.364 4.320 -0.001 0.000 0.128 105 K C 0.850 177.437 176.600 -0.021 0.000 2.070 105 K CA -0.462 55.822 56.287 -0.004 0.000 0.974 105 K CB 0.062 32.573 32.500 0.018 0.000 2.150 105 K HN 0.175 nan 8.250 nan 0.000 0.386 106 R N 1.675 122.143 120.500 -0.054 0.000 1.966 106 R HA 0.272 4.611 4.340 -0.001 0.000 0.170 106 R C 0.775 177.048 176.300 -0.046 0.000 1.036 106 R CA 0.155 56.226 56.100 -0.048 0.000 1.316 106 R CB -0.568 29.694 30.300 -0.063 0.000 0.696 106 R HN -0.072 nan 8.270 nan 0.000 0.572 107 L N 1.438 122.624 121.223 -0.063 0.000 2.461 107 L HA 0.017 4.356 4.340 -0.001 0.000 0.272 107 L C 0.111 176.938 176.870 -0.071 0.000 1.197 107 L CA 0.333 55.140 54.840 -0.054 0.000 0.836 107 L CB 0.371 42.397 42.059 -0.055 0.000 1.105 107 L HN 0.444 nan 8.230 nan 0.000 0.477 108 D N 0.034 120.416 120.400 -0.030 0.000 4.040 108 D HA 0.245 4.884 4.640 -0.001 0.000 0.290 108 D C -1.013 175.301 176.300 0.022 0.000 1.566 108 D CA -0.608 53.389 54.000 -0.004 0.000 0.985 108 D CB 0.485 41.330 40.800 0.074 0.000 1.379 108 D HN 0.186 nan 8.370 nan 0.000 0.655 109 K N 0.826 121.260 120.400 0.057 0.000 5.769 109 K HA -0.016 4.304 4.320 -0.001 0.000 0.528 109 K C -1.075 175.548 176.600 0.037 0.000 1.321 109 K CA 0.831 57.145 56.287 0.046 0.000 1.369 109 K CB -1.817 30.701 32.500 0.030 0.000 1.857 109 K HN 0.597 nan 8.250 nan 0.000 0.330 110 T N -0.149 114.434 114.554 0.048 0.000 0.542 110 T HA -0.107 4.242 4.350 -0.001 0.000 0.774 110 T C 0.647 175.381 174.700 0.058 0.000 0.992 110 T CA 0.016 62.141 62.100 0.042 0.000 4.077 110 T CB -0.219 68.665 68.868 0.026 0.000 2.303 110 T HN 0.699 nan 8.240 nan 0.000 0.398 111 D N 1.461 121.900 120.400 0.066 0.000 2.084 111 D HA 0.018 4.657 4.640 -0.001 0.000 0.199 111 D C 1.633 177.994 176.300 0.101 0.000 0.981 111 D CA 2.348 56.410 54.000 0.104 0.000 0.841 111 D CB 0.084 40.938 40.800 0.091 0.000 0.997 111 D HN 0.747 nan 8.370 nan 0.000 0.454 112 K N -2.344 118.091 120.400 0.058 0.000 10.409 112 K HA -0.165 4.154 4.320 -0.001 0.000 0.498 112 K C 0.185 176.794 176.600 0.015 0.000 0.620 112 K CA 1.481 57.780 56.287 0.021 0.000 1.861 112 K CB -1.531 30.957 32.500 -0.019 0.000 0.727 112 K HN 0.181 nan 8.250 nan 0.000 1.136 113 D N -1.096 119.276 120.400 -0.047 0.000 2.490 113 D HA 0.197 4.836 4.640 -0.001 0.000 0.246 113 D C 0.868 177.151 176.300 -0.027 0.000 1.196 113 D CA 0.117 54.110 54.000 -0.012 0.000 0.812 113 D CB 0.273 41.040 40.800 -0.055 0.000 1.191 113 D HN 0.291 nan 8.370 nan 0.000 0.531 114 Y N 0.814 121.152 120.300 0.064 0.000 2.639 114 Y HA 0.007 4.556 4.550 -0.001 0.000 0.297 114 Y C 1.441 177.365 175.900 0.040 0.000 1.151 114 Y CA 0.702 58.832 58.100 0.049 0.000 1.335 114 Y CB 0.204 38.683 38.460 0.032 0.000 0.994 114 Y HN -0.017 nan 8.280 nan 0.000 0.548 115 L N -2.921 118.394 121.223 0.153 0.000 3.393 115 L HA 0.475 4.815 4.340 -0.001 0.000 0.319 115 L C 0.494 177.385 176.870 0.034 0.000 1.309 115 L CA -0.086 54.805 54.840 0.085 0.000 0.962 115 L CB 0.349 42.455 42.059 0.077 0.000 1.391 115 L HN -0.171 nan 8.230 nan 0.000 0.607 116 R N -0.970 119.548 120.500 0.031 0.000 2.519 116 R HA 0.273 4.613 4.340 -0.001 0.000 0.375 116 R C 0.111 176.260 176.300 -0.251 0.000 0.926 116 R CA 0.092 56.150 56.100 -0.069 0.000 1.166 116 R CB 0.570 30.859 30.300 -0.018 0.000 1.626 116 R HN 0.474 nan 8.270 nan 0.000 0.529 117 H N -1.937 117.128 119.070 -0.009 0.000 3.935 117 H HA 0.217 4.772 4.556 -0.001 0.000 0.261 117 H C 1.128 176.456 175.328 -0.000 0.000 1.102 117 H CA -0.080 55.961 56.048 -0.012 0.000 1.176 117 H CB 0.875 30.659 29.762 0.037 0.000 1.434 117 H HN -0.147 nan 8.280 nan 0.000 0.778 118 K N 0.612 121.086 120.400 0.125 0.000 2.242 118 K HA 0.146 4.465 4.320 -0.001 0.000 0.200 118 K C 1.598 178.227 176.600 0.048 0.000 1.050 118 K CA 0.289 56.639 56.287 0.106 0.000 0.981 118 K CB 0.379 32.978 32.500 0.164 0.000 0.795 118 K HN 0.103 nan 8.250 nan 0.000 0.477 119 R N 0.813 121.328 120.500 0.025 0.000 2.120 119 R HA -0.049 4.290 4.340 -0.001 0.000 0.234 119 R C 2.170 178.440 176.300 -0.050 0.000 1.123 119 R CA 1.253 57.347 56.100 -0.010 0.000 0.975 119 R CB -0.202 30.087 30.300 -0.019 0.000 0.866 119 R HN 0.135 nan 8.270 nan 0.000 0.446 120 A N 0.648 123.416 122.820 -0.086 0.000 2.066 120 A HA -0.009 4.310 4.320 -0.001 0.000 0.218 120 A C 1.758 179.275 177.584 -0.111 0.000 1.157 120 A CA 0.676 52.616 52.037 -0.163 0.000 0.670 120 A CB -0.169 18.643 19.000 -0.314 0.000 0.804 120 A HN 0.182 nan 8.150 nan 0.000 0.453 121 L N -0.459 120.748 121.223 -0.026 0.000 2.675 121 L HA -0.005 4.335 4.340 -0.001 0.000 0.239 121 L C 1.398 178.269 176.870 0.002 0.000 1.151 121 L CA 0.497 55.343 54.840 0.011 0.000 0.905 121 L CB -0.364 41.728 42.059 0.055 0.000 1.057 121 L HN 0.551 nan 8.230 nan 0.000 0.435 122 E N -0.623 119.566 120.200 -0.020 0.000 2.332 122 E HA 0.035 4.384 4.350 -0.001 0.000 0.202 122 E C 1.904 178.488 176.600 -0.027 0.000 0.877 122 E CA -0.046 56.344 56.400 -0.016 0.000 0.979 122 E CB 0.319 30.009 29.700 -0.016 0.000 0.969 122 E HN 0.319 nan 8.360 nan 0.000 0.495 123 R N 0.993 121.464 120.500 -0.049 0.000 2.153 123 R HA 0.122 4.461 4.340 -0.001 0.000 0.218 123 R C 1.904 178.178 176.300 -0.044 0.000 1.072 123 R CA 1.049 57.117 56.100 -0.053 0.000 0.990 123 R CB 0.001 30.254 30.300 -0.079 0.000 0.889 123 R HN 0.028 nan 8.270 nan 0.000 0.452 124 A N 0.535 123.326 122.820 -0.048 0.000 2.251 124 A HA 0.035 4.355 4.320 -0.001 0.000 0.209 124 A C 1.275 178.865 177.584 0.009 0.000 1.187 124 A CA 0.509 52.537 52.037 -0.015 0.000 0.823 124 A CB 0.229 19.223 19.000 -0.010 0.000 0.846 124 A HN 0.067 nan 8.150 nan 0.000 0.486 125 E N -1.128 119.073 120.200 0.002 0.000 2.434 125 E HA 0.079 4.429 4.350 -0.001 0.000 0.207 125 E C 1.722 178.324 176.600 0.004 0.000 0.929 125 E CA 0.441 56.846 56.400 0.008 0.000 1.001 125 E CB 0.161 29.867 29.700 0.010 0.000 1.016 125 E HN 0.293 nan 8.360 nan 0.000 0.502 126 V N 1.439 121.352 119.914 -0.003 0.000 2.453 126 V HA -0.140 3.979 4.120 -0.001 0.000 0.247 126 V C 1.925 178.020 176.094 0.001 0.000 1.048 126 V CA 1.421 63.719 62.300 -0.004 0.000 1.049 126 V CB -0.300 31.517 31.823 -0.010 0.000 0.672 126 V HN 0.120 nan 8.190 nan 0.000 0.457 127 R N -0.736 119.765 120.500 0.003 0.000 2.328 127 R HA 0.190 4.529 4.340 -0.001 0.000 0.206 127 R C 1.376 177.684 176.300 0.013 0.000 0.990 127 R CA 0.429 56.535 56.100 0.008 0.000 1.085 127 R CB 0.041 30.346 30.300 0.009 0.000 0.998 127 R HN 0.445 nan 8.270 nan 0.000 0.484 128 L N -1.622 119.608 121.223 0.012 0.000 2.758 128 L HA 0.082 4.421 4.340 -0.001 0.000 0.234 128 L C 1.714 178.590 176.870 0.011 0.000 1.049 128 L CA 0.307 55.155 54.840 0.014 0.000 0.908 128 L CB 0.212 42.281 42.059 0.017 0.000 1.362 128 L HN 0.086 nan 8.230 nan 0.000 0.499 129 Q N -0.193 119.612 119.800 0.008 0.000 2.089 129 Q HA -0.067 4.272 4.340 -0.001 0.000 0.195 129 Q C 2.108 178.111 176.000 0.005 0.000 0.963 129 Q CA 1.123 56.929 55.803 0.006 0.000 0.834 129 Q CB 0.150 28.890 28.738 0.004 0.000 0.906 129 Q HN 0.206 nan 8.270 nan 0.000 0.452 130 V N 1.258 121.175 119.914 0.004 0.000 2.759 130 V HA -0.177 3.942 4.120 -0.001 0.000 0.256 130 V C 2.144 178.245 176.094 0.012 0.000 1.080 130 V CA 1.399 63.702 62.300 0.005 0.000 1.101 130 V CB -0.844 30.982 31.823 0.004 0.000 0.698 130 V HN 0.361 nan 8.190 nan 0.000 0.477 131 A N 0.764 123.591 122.820 0.013 0.000 2.076 131 A HA -0.232 4.088 4.320 -0.001 0.000 0.220 131 A C 2.032 179.624 177.584 0.015 0.000 1.160 131 A CA 1.920 53.966 52.037 0.015 0.000 0.653 131 A CB -0.560 18.448 19.000 0.014 0.000 0.801 131 A HN 0.624 nan 8.150 nan 0.000 0.455 132 N N 1.147 119.854 118.700 0.012 0.000 2.039 132 N HA -0.090 4.650 4.740 -0.001 0.000 0.193 132 N C 1.072 176.590 175.510 0.013 0.000 1.044 132 N CA 1.403 54.460 53.050 0.011 0.000 0.847 132 N CB -0.887 37.605 38.487 0.008 0.000 1.030 132 N HN 0.510 nan 8.380 nan 0.000 0.422 133 S N 1.010 116.718 115.700 0.013 0.000 2.519 133 S HA 0.198 4.667 4.470 -0.001 0.000 0.320 133 S C 0.492 175.108 174.600 0.028 0.000 1.179 133 S CA -0.242 57.968 58.200 0.017 0.000 1.173 133 S CB 0.120 63.326 63.200 0.011 0.000 1.224 133 S HN 0.197 nan 8.310 nan 0.000 0.542 134 K N 1.432 121.848 120.400 0.028 0.000 2.438 134 K HA 0.137 4.456 4.320 -0.001 0.000 0.206 134 K C 0.430 177.051 176.600 0.035 0.000 1.081 134 K CA 0.015 56.323 56.287 0.034 0.000 1.053 134 K CB 0.738 33.253 32.500 0.025 0.000 0.908 134 K HN 0.739 nan 8.250 nan 0.000 0.556 135 S N 0.000 115.719 115.700 0.032 0.000 2.498 135 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 135 S CA 0.000 58.218 58.200 0.031 0.000 1.107 135 S CB 0.000 63.213 63.200 0.021 0.000 0.593 135 S HN 0.000 nan 8.310 nan 0.000 0.517