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 1um7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRPG GDAREPRKII LHKGSTGLGF NIVGGEDGEG IFVSFILAGG DATA SEQUENCE PADLSGELRR GDRILSVNGV NLRNATHEQA AAALKRAGQS VTIVAQYRPE DATA SEQUENCE EYSRFESSGP SSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 0.969 116.669 115.700 -0.000 0.000 2.615 2 S HA 0.880 5.350 4.470 -0.000 0.000 0.268 2 S C -1.242 173.358 174.600 -0.000 0.000 1.146 2 S CA -0.658 57.541 58.200 -0.000 0.000 0.818 2 S CB 2.273 65.473 63.200 -0.000 0.000 1.111 2 S HN 0.506 8.816 8.310 -0.000 0.000 0.465 3 S N -1.257 114.442 115.700 -0.000 0.000 2.615 3 S HA 0.796 5.266 4.470 -0.000 0.000 0.268 3 S C -1.906 172.694 174.600 -0.001 0.000 1.146 3 S CA -0.007 58.193 58.200 -0.000 0.000 0.818 3 S CB 1.570 64.770 63.200 -0.000 0.000 1.111 3 S HN 0.883 9.193 8.310 -0.001 0.000 0.465 4 G N 0.979 109.778 108.800 -0.001 0.000 2.692 4 G HA2 0.612 4.571 3.960 -0.001 0.000 0.291 4 G HA3 0.612 4.571 3.960 -0.001 0.000 0.291 4 G C -2.105 172.795 174.900 -0.001 0.000 1.423 4 G CA -0.246 44.853 45.100 -0.001 0.000 0.843 4 G HN 0.311 8.601 8.290 -0.001 0.000 0.486 5 S N -0.615 115.085 115.700 -0.001 0.000 2.709 5 S HA 0.221 4.690 4.470 -0.001 0.000 0.302 5 S C -0.356 174.244 174.600 -0.001 0.000 1.127 5 S CA -0.698 57.502 58.200 -0.001 0.000 0.905 5 S CB 1.728 64.928 63.200 -0.001 0.000 1.151 5 S HN 0.025 8.334 8.310 -0.001 0.000 0.510 6 S N 0.458 116.157 115.700 -0.001 0.000 2.572 6 S HA -0.024 4.446 4.470 -0.001 0.000 0.262 6 S C -0.207 174.393 174.600 -0.001 0.000 1.375 6 S CA 0.470 58.670 58.200 -0.001 0.000 0.996 6 S CB 0.557 63.757 63.200 -0.000 0.000 0.892 6 S HN -0.057 8.253 8.310 -0.000 0.000 0.562 7 G N 1.132 109.931 108.800 -0.001 0.000 2.643 7 G HA2 0.204 4.163 3.960 -0.001 0.000 0.305 7 G HA3 0.204 4.163 3.960 -0.001 0.000 0.305 7 G C -1.451 173.448 174.900 -0.001 0.000 1.387 7 G CA -0.430 44.669 45.100 -0.001 0.000 0.982 7 G HN 0.075 8.364 8.290 -0.001 0.000 0.501 8 R N 3.493 123.992 120.500 -0.001 0.000 2.539 8 R HA 0.186 4.525 4.340 -0.001 0.000 0.275 8 R C -1.680 174.619 176.300 -0.001 0.000 1.077 8 R CA -1.377 54.723 56.100 -0.001 0.000 1.097 8 R CB -0.034 30.266 30.300 -0.001 0.000 1.018 8 R HN 0.044 8.313 8.270 -0.001 0.000 0.483 9 P HA 0.059 4.478 4.420 -0.001 0.000 0.275 9 P C -0.980 176.319 177.300 -0.001 0.000 1.227 9 P CA -0.308 62.791 63.100 -0.001 0.000 0.781 9 P CB 0.794 32.494 31.700 -0.000 0.000 0.906 10 G N 1.335 110.134 108.800 -0.002 0.000 2.968 10 G HA2 0.064 4.023 3.960 -0.003 0.000 0.206 10 G HA3 0.064 4.022 3.960 -0.004 0.000 0.206 10 G C -0.860 174.038 174.900 -0.003 0.000 2.051 10 G CA -0.062 45.036 45.100 -0.003 0.000 0.773 10 G HN 0.156 8.445 8.290 -0.002 0.000 0.741 11 G N -1.374 107.423 108.800 -0.005 0.000 3.508 11 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.172 11 G HA3 -0.084 3.871 3.960 -0.009 0.000 0.172 11 G C -1.829 173.066 174.900 -0.007 0.000 1.231 11 G CA -0.054 45.043 45.100 -0.006 0.000 1.218 11 G HN -0.296 7.991 8.290 -0.005 0.000 0.709 12 D N 0.202 120.592 120.400 -0.016 0.000 3.301 12 D HA -0.208 4.412 4.640 -0.034 0.000 0.220 12 D C -0.609 175.684 176.300 -0.012 0.000 1.173 12 D CA 0.289 54.276 54.000 -0.021 0.000 0.974 12 D CB -0.536 40.255 40.800 -0.015 0.000 0.853 12 D HN -0.078 8.280 8.370 -0.020 0.000 0.396 13 A N 0.865 123.674 122.820 -0.018 0.000 3.202 13 A HA -0.024 4.314 4.320 0.030 0.000 0.258 13 A C -0.977 176.621 177.584 0.022 0.000 1.572 13 A CA -0.176 51.874 52.037 0.021 0.000 1.241 13 A CB -0.450 18.587 19.000 0.061 0.000 1.127 13 A HN 0.270 8.395 8.150 -0.042 0.000 0.648 14 R N -1.549 118.957 120.500 0.010 0.000 2.119 14 R HA 0.220 4.574 4.340 0.023 0.000 0.202 14 R C 0.733 177.057 176.300 0.041 0.000 1.114 14 R CA 0.095 56.206 56.100 0.019 0.000 1.089 14 R CB 1.229 31.526 30.300 -0.006 0.000 1.000 14 R HN -0.625 7.586 8.270 0.004 0.061 0.487 15 E N -0.396 119.818 120.200 0.022 0.000 2.455 15 E HA -0.029 4.330 4.350 0.016 0.000 0.259 15 E C -1.726 174.881 176.600 0.012 0.000 1.245 15 E CA -0.614 55.794 56.400 0.015 0.000 1.013 15 E CB 0.163 29.866 29.700 0.005 0.000 0.978 15 E HN -0.019 8.349 8.360 0.013 0.000 0.479 16 P HA -0.003 4.538 4.420 -0.029 -0.138 0.275 16 P C -1.159 176.125 177.300 -0.026 0.000 1.227 16 P CA -0.059 63.026 63.100 -0.025 0.000 0.781 16 P CB 0.447 32.124 31.700 -0.037 0.000 0.906 17 R N 1.543 122.019 120.500 -0.040 0.000 2.922 17 R HA 0.370 4.692 4.340 -0.029 0.000 0.256 17 R C -1.432 174.833 176.300 -0.058 0.000 1.138 17 R CA -2.472 53.604 56.100 -0.039 0.000 0.995 17 R CB 2.603 32.886 30.300 -0.029 0.000 1.226 17 R HN 0.794 8.922 8.270 -0.055 0.109 0.481 18 K N -0.054 120.315 120.400 -0.052 0.000 2.159 18 K HA 0.009 4.287 4.320 -0.070 0.000 0.266 18 K C -1.037 175.520 176.600 -0.072 0.000 0.975 18 K CA -0.451 55.800 56.287 -0.060 0.000 0.865 18 K CB 1.426 33.899 32.500 -0.045 0.000 1.087 18 K HN 0.222 8.448 8.250 -0.040 0.000 0.446 19 I N 5.137 125.653 120.570 -0.090 0.000 2.641 19 I HA 0.122 4.243 4.170 -0.082 0.000 0.275 19 I C -1.244 174.817 176.117 -0.093 0.000 1.129 19 I CA -0.690 60.551 61.300 -0.099 0.000 1.094 19 I CB 2.395 40.310 38.000 -0.141 0.000 1.232 19 I HN 0.032 8.186 8.210 -0.093 0.000 0.503 20 I N 7.208 127.719 120.570 -0.099 0.000 2.347 20 I HA 0.066 4.366 4.170 -0.133 -0.210 0.294 20 I C -0.457 175.536 176.117 -0.206 0.000 1.090 20 I CA 0.246 61.454 61.300 -0.153 0.000 1.314 20 I CB -0.072 37.829 38.000 -0.164 0.000 1.423 20 I HN 0.231 8.390 8.210 -0.084 0.000 0.503 21 L N 7.344 128.472 121.223 -0.160 0.000 2.317 21 L HA 0.358 4.642 4.340 -0.094 0.000 0.281 21 L C -1.346 175.420 176.870 -0.174 0.000 1.024 21 L CA -1.472 53.307 54.840 -0.102 0.000 0.810 21 L CB 2.052 44.148 42.059 0.061 0.000 1.240 21 L HN 0.317 8.486 8.230 -0.102 0.000 0.427 22 H N 3.451 122.536 119.070 0.025 0.000 2.741 22 H HA 0.357 5.175 4.556 0.014 -0.253 0.282 22 H C 0.553 175.885 175.328 0.006 0.000 1.122 22 H CA -1.104 54.952 56.048 0.013 0.000 1.293 22 H CB 0.100 29.867 29.762 0.008 0.000 1.415 22 H HN 0.341 8.661 8.280 0.066 0.000 0.472 23 K N 7.300 127.756 120.400 0.094 0.000 2.404 23 K HA -0.380 4.149 4.320 0.012 -0.203 0.271 23 K C 0.763 177.389 176.600 0.045 0.000 1.130 23 K CA 1.356 57.667 56.287 0.040 0.000 1.181 23 K CB -0.182 32.328 32.500 0.017 0.000 0.840 23 K HN -0.170 8.127 8.250 0.077 0.000 0.483 24 G N 4.657 113.473 108.800 0.027 0.000 2.411 24 G HA2 -0.034 3.944 3.960 0.029 0.000 0.213 24 G HA3 -0.034 3.938 3.960 0.019 0.000 0.213 24 G C -0.593 174.311 174.900 0.006 0.000 1.166 24 G CA 1.014 46.126 45.100 0.021 0.000 0.802 24 G HN 0.080 8.379 8.290 0.015 0.000 0.533 25 S N -2.402 113.295 115.700 -0.005 0.000 6.541 25 S HA -0.068 4.396 4.470 -0.009 0.000 0.087 25 S C 0.940 175.527 174.600 -0.022 0.000 1.262 25 S CA 0.395 58.588 58.200 -0.011 0.000 1.323 25 S CB -0.384 62.812 63.200 -0.006 0.000 1.739 25 S HN -0.604 7.699 8.310 -0.012 0.000 0.531 26 T N 0.228 114.768 114.554 -0.024 0.000 2.788 26 T HA -0.101 4.230 4.350 -0.031 0.000 0.268 26 T C 0.126 174.786 174.700 -0.065 0.000 1.044 26 T CA 0.965 63.044 62.100 -0.034 0.000 1.139 26 T CB 0.298 69.154 68.868 -0.020 0.000 0.867 26 T HN 0.006 8.236 8.240 -0.016 0.000 0.454 27 G N -1.965 106.787 108.800 -0.080 0.000 2.513 27 G HA2 -0.010 3.878 3.960 -0.120 0.000 0.182 27 G HA3 -0.010 3.829 3.960 -0.202 0.000 0.182 27 G C -1.627 173.183 174.900 -0.150 0.000 1.190 27 G CA -0.617 44.397 45.100 -0.142 0.000 0.987 27 G HN -0.878 7.371 8.290 -0.057 0.007 0.479 28 L N 2.254 123.296 121.223 -0.301 0.000 2.567 28 L HA 0.245 4.555 4.340 -0.049 0.000 0.225 28 L C 0.761 177.584 176.870 -0.079 0.000 1.119 28 L CA -0.695 54.033 54.840 -0.186 0.000 0.871 28 L CB 0.233 42.189 42.059 -0.173 0.000 1.036 28 L HN 0.514 8.432 8.230 -0.520 0.000 0.459 29 G N -3.008 105.691 108.800 -0.169 0.000 2.204 29 G HA2 -0.363 3.583 3.960 -0.023 0.000 0.244 29 G HA3 -0.363 3.602 3.960 0.009 0.000 0.244 29 G C -1.427 173.501 174.900 0.048 0.000 1.062 29 G CA 0.378 45.458 45.100 -0.034 0.000 0.798 29 G HN 0.178 8.265 8.290 -0.266 0.044 0.496 30 F N -5.551 114.394 119.950 -0.008 0.000 2.672 30 F HA 0.576 5.236 4.527 -0.062 -0.171 0.311 30 F C -3.083 172.747 175.800 0.049 0.000 1.113 30 F CA -2.342 55.643 58.000 -0.025 0.000 0.996 30 F CB 1.672 40.624 39.000 -0.081 0.000 1.286 30 F HN -0.809 7.219 8.300 -0.453 0.000 0.441 31 N N 0.313 119.250 118.700 0.394 0.000 2.491 31 N HA 0.365 5.216 4.740 0.186 0.000 0.279 31 N C -1.462 174.278 175.510 0.382 0.000 1.236 31 N CA -1.776 51.461 53.050 0.313 0.000 0.982 31 N CB 3.356 42.008 38.487 0.276 0.000 1.194 31 N HN 0.759 9.236 8.380 0.364 0.121 0.582 32 I N -6.780 113.957 120.570 0.278 0.000 2.894 32 I HA 0.699 5.102 4.170 0.152 -0.142 0.302 32 I C -2.128 173.970 176.117 -0.031 0.000 1.188 32 I CA -1.788 59.629 61.300 0.195 0.000 1.014 32 I CB 4.622 42.791 38.000 0.282 0.000 1.242 32 I HN -0.079 8.291 8.210 0.266 0.000 0.430 33 V N -1.003 118.785 119.914 -0.209 0.000 3.156 33 V HA 0.692 4.282 4.120 -0.883 0.000 0.310 33 V C -1.585 174.239 176.094 -0.450 0.000 1.234 33 V CA -3.008 58.939 62.300 -0.588 0.000 1.065 33 V CB 3.591 34.950 31.823 -0.773 0.000 1.088 33 V HN 0.710 8.763 8.190 -0.068 0.096 0.451 34 G N -0.939 107.570 108.800 -0.485 0.000 2.526 34 G HA2 -0.239 3.863 3.960 0.237 0.000 0.250 34 G HA3 -0.239 3.999 3.960 0.190 -0.164 0.250 34 G C -1.064 173.844 174.900 0.013 0.000 1.289 34 G CA -0.330 44.771 45.100 0.003 0.000 0.947 34 G HN 0.119 8.026 8.290 -0.637 0.000 0.517 35 G N -1.569 107.307 108.800 0.127 0.000 2.141 35 G HA2 -0.289 3.905 3.960 0.125 0.000 0.164 35 G HA3 -0.289 3.813 3.960 0.135 -0.062 0.164 35 G C -0.972 173.995 174.900 0.113 0.000 1.009 35 G CA -0.253 44.921 45.100 0.123 0.000 0.677 35 G HN 0.186 8.586 8.290 0.185 0.000 0.508 36 E N -0.122 120.153 120.200 0.126 0.000 2.145 36 E HA 0.170 4.571 4.350 0.084 0.000 0.270 36 E C -0.626 176.026 176.600 0.087 0.000 0.906 36 E CA -1.333 55.127 56.400 0.100 0.000 0.761 36 E CB 1.244 31.006 29.700 0.103 0.000 1.116 36 E HN -0.410 8.047 8.360 0.162 0.000 0.408 37 D N 2.635 123.074 120.400 0.066 0.000 2.782 37 D HA -0.333 4.335 4.640 0.047 0.000 0.231 37 D C -0.589 175.749 176.300 0.064 0.000 1.163 37 D CA 1.439 55.471 54.000 0.054 0.000 0.680 37 D CB -0.760 40.065 40.800 0.041 0.000 1.062 37 D HN 0.854 9.260 8.370 0.060 0.000 0.425 38 G N -5.536 103.312 108.800 0.079 0.000 2.366 38 G HA2 -0.292 3.727 3.960 0.097 0.000 0.299 38 G HA3 -0.292 3.711 3.960 0.071 0.000 0.299 38 G C -0.300 174.666 174.900 0.109 0.000 1.020 38 G CA 0.664 45.817 45.100 0.088 0.000 1.026 38 G HN -0.010 8.309 8.290 0.083 0.021 0.512 39 E N -0.618 119.667 120.200 0.141 0.000 2.274 39 E HA -0.194 4.226 4.350 0.117 0.000 0.194 39 E C -0.770 176.004 176.600 0.289 0.000 0.996 39 E CA 0.585 57.084 56.400 0.165 0.000 0.840 39 E CB 0.824 30.603 29.700 0.132 0.000 0.772 39 E HN 0.053 8.408 8.360 0.145 0.092 0.491 40 G N -2.009 106.978 108.800 0.310 0.000 2.592 40 G HA2 -0.152 4.047 3.960 0.143 0.000 0.685 40 G HA3 -0.152 4.052 3.960 0.406 0.000 0.685 40 G C -1.396 173.770 174.900 0.444 0.000 1.278 40 G CA -0.847 44.449 45.100 0.326 0.000 0.822 40 G HN -0.575 7.830 8.290 0.241 0.030 0.652 41 I N 0.868 121.480 120.570 0.071 0.000 2.612 41 I HA 0.660 5.196 4.170 0.255 -0.213 0.295 41 I C -0.821 175.182 176.117 -0.191 0.000 1.011 41 I CA -2.025 59.323 61.300 0.080 0.000 1.326 41 I CB 0.812 38.812 38.000 0.001 0.000 1.427 41 I HN 0.045 8.212 8.210 -0.071 0.000 0.537 42 F N 0.506 120.482 119.950 0.042 0.000 2.650 42 F HA 0.184 4.858 4.527 0.033 -0.127 0.310 42 F C -0.667 175.123 175.800 -0.016 0.000 1.112 42 F CA -0.813 57.234 58.000 0.078 0.000 0.986 42 F CB 4.261 43.494 39.000 0.389 0.000 1.285 42 F HN -0.009 8.315 8.300 0.199 0.095 0.440 43 V N 3.235 123.169 119.914 0.033 0.000 2.673 43 V HA 0.049 4.437 4.120 0.057 -0.234 0.303 43 V C 0.390 176.481 176.094 -0.005 0.000 1.046 43 V CA 0.669 62.947 62.300 -0.036 0.000 1.126 43 V CB 0.695 32.400 31.823 -0.197 0.000 0.934 43 V HN 0.284 8.342 8.190 -0.050 0.102 0.487 44 S N 2.722 118.510 115.700 0.146 0.000 2.475 44 S HA -0.055 4.726 4.470 0.518 0.000 0.224 44 S C -0.948 173.838 174.600 0.310 0.000 1.042 44 S CA 1.549 59.919 58.200 0.284 0.000 0.935 44 S CB 1.233 64.558 63.200 0.208 0.000 0.801 44 S HN 0.101 8.384 8.310 0.177 0.133 0.509 45 F N -1.270 118.720 119.950 0.066 0.000 2.741 45 F HA 0.309 4.852 4.527 0.027 0.000 0.311 45 F C -2.705 173.133 175.800 0.063 0.000 1.149 45 F CA -0.673 57.358 58.000 0.052 0.000 0.930 45 F CB 2.700 41.738 39.000 0.064 0.000 1.312 45 F HN -0.833 7.627 8.300 0.266 0.000 0.450 46 I N 2.681 122.513 120.570 -1.230 0.000 2.468 46 I HA 0.286 4.379 4.170 -0.338 -0.126 0.285 46 I C -1.611 173.797 176.117 -1.181 0.000 1.039 46 I CA -1.416 59.400 61.300 -0.807 0.000 1.074 46 I CB 1.957 39.707 38.000 -0.417 0.000 1.228 46 I HN 0.053 7.111 8.210 -1.919 0.000 0.436 47 L N 7.347 128.302 121.223 -0.446 0.000 2.516 47 L HA -0.118 4.386 4.340 0.273 0.000 0.288 47 L C -0.596 176.215 176.870 -0.098 0.000 1.246 47 L CA 1.098 55.916 54.840 -0.037 0.000 0.844 47 L CB 1.290 43.424 42.059 0.125 0.000 1.106 47 L HN -0.206 7.804 8.230 -0.160 0.124 0.509 48 A N 4.395 127.233 122.820 0.030 0.000 2.260 48 A HA 0.090 4.387 4.320 -0.038 0.000 0.312 48 A C -0.608 176.989 177.584 0.022 0.000 1.321 48 A CA -0.216 51.828 52.037 0.012 0.000 0.928 48 A CB -0.470 18.564 19.000 0.055 0.000 1.158 48 A HN 0.293 8.530 8.150 0.144 0.000 0.542 49 G N 4.654 113.456 108.800 0.003 0.000 2.218 49 G HA2 -0.236 3.729 3.960 0.008 0.000 0.216 49 G HA3 -0.236 3.735 3.960 0.018 0.000 0.216 49 G C -0.329 174.578 174.900 0.012 0.000 0.994 49 G CA -0.460 44.646 45.100 0.011 0.000 0.637 49 G HN 0.023 8.539 8.290 -0.014 -0.234 0.505 50 G N 0.140 108.946 108.800 0.009 0.000 2.631 50 G HA2 0.115 4.086 3.960 0.018 0.000 0.271 50 G HA3 0.115 4.082 3.960 0.012 0.000 0.271 50 G C -1.280 173.632 174.900 0.020 0.000 1.302 50 G CA -1.169 43.940 45.100 0.014 0.000 1.002 50 G HN -0.796 7.432 8.290 0.001 0.063 0.519 51 P HA -0.135 4.313 4.420 0.047 0.000 0.222 51 P C 0.725 178.051 177.300 0.043 0.000 1.153 51 P CA 1.753 64.882 63.100 0.049 0.000 0.798 51 P CB 0.136 31.876 31.700 0.066 0.000 0.796 52 A N -1.665 121.195 122.820 0.067 0.000 2.014 52 A HA -0.299 4.050 4.320 0.049 0.000 0.218 52 A C 0.229 177.801 177.584 -0.020 0.000 1.163 52 A CA 2.538 54.614 52.037 0.064 0.000 0.652 52 A CB -0.626 18.501 19.000 0.210 0.000 0.808 52 A HN -0.191 7.990 8.150 0.077 0.015 0.449 53 D N -2.633 117.752 120.400 -0.025 0.000 2.320 53 D HA -0.088 4.507 4.640 -0.075 0.000 0.228 53 D C 2.757 179.041 176.300 -0.026 0.000 0.978 53 D CA 1.550 55.520 54.000 -0.050 0.000 0.905 53 D CB 0.422 41.187 40.800 -0.059 0.000 1.051 53 D HN -0.612 7.618 8.370 -0.007 0.136 0.471 54 L N -0.438 120.780 121.223 -0.008 0.000 1.971 54 L HA -0.504 3.836 4.340 -0.000 0.000 0.215 54 L C 2.006 178.879 176.870 0.004 0.000 1.072 54 L CA 2.941 57.783 54.840 0.003 0.000 0.758 54 L CB -0.064 42.004 42.059 0.015 0.000 0.889 54 L HN 0.491 8.603 8.230 -0.002 0.116 0.433 55 S N -3.023 112.683 115.700 0.009 0.000 2.413 55 S HA -0.326 4.156 4.470 0.020 0.000 0.237 55 S C 1.106 175.701 174.600 -0.009 0.000 1.044 55 S CA 1.919 60.122 58.200 0.006 0.000 1.024 55 S CB 0.096 63.294 63.200 -0.003 0.000 0.829 55 S HN -0.340 7.866 8.310 0.015 0.113 0.475 56 G N 1.316 110.104 108.800 -0.019 0.000 2.272 56 G HA2 -0.384 3.621 3.960 -0.029 0.000 0.280 56 G HA3 -0.384 3.568 3.960 -0.012 0.000 0.280 56 G C -0.700 174.181 174.900 -0.032 0.000 1.067 56 G CA 0.656 45.742 45.100 -0.023 0.000 0.902 56 G HN -0.026 8.081 8.290 -0.023 0.169 0.500 57 E N -1.723 118.444 120.200 -0.056 0.000 3.596 57 E HA 0.088 4.408 4.350 -0.050 0.000 0.188 57 E C -0.347 176.173 176.600 -0.133 0.000 1.232 57 E CA 0.217 56.573 56.400 -0.073 0.000 1.460 57 E CB 1.232 30.891 29.700 -0.067 0.000 1.513 57 E HN -0.658 7.665 8.360 -0.062 0.000 0.530 58 L N 1.669 122.796 121.223 -0.159 0.000 2.490 58 L HA -0.221 3.944 4.340 -0.291 0.000 0.274 58 L C -2.116 174.593 176.870 -0.270 0.000 1.201 58 L CA 0.763 55.455 54.840 -0.246 0.000 0.869 58 L CB 0.425 42.326 42.059 -0.262 0.000 1.123 58 L HN -0.540 7.615 8.230 -0.124 0.000 0.484 59 R N 1.339 121.605 120.500 -0.391 0.000 2.740 59 R HA 0.288 4.439 4.340 -0.314 0.000 0.273 59 R C -1.047 174.974 176.300 -0.465 0.000 0.998 59 R CA -1.841 53.996 56.100 -0.437 0.000 0.900 59 R CB 3.829 33.752 30.300 -0.629 0.000 1.223 59 R HN -0.438 7.680 8.270 -0.447 -0.116 0.466 60 R N 3.620 123.901 120.500 -0.366 0.000 2.458 60 R HA -0.363 3.767 4.340 -0.349 0.000 0.303 60 R C 0.328 176.343 176.300 -0.475 0.000 1.013 60 R CA 1.951 57.835 56.100 -0.360 0.000 1.026 60 R CB -0.528 29.639 30.300 -0.223 0.000 0.948 60 R HN 0.510 8.600 8.270 -0.300 0.000 0.417 61 G N 6.529 114.907 108.800 -0.704 0.000 2.284 61 G HA2 -0.365 2.573 3.960 -1.703 0.000 0.201 61 G HA3 -0.365 3.374 3.960 -0.368 0.000 0.201 61 G C -1.060 173.727 174.900 -0.187 0.000 0.998 61 G CA -0.570 44.102 45.100 -0.713 0.000 0.651 61 G HN 0.262 8.145 8.290 -0.678 0.000 0.489 62 D N 1.035 121.262 120.400 -0.289 0.000 2.364 62 D HA -0.227 4.454 4.640 -0.098 -0.100 0.236 62 D C -1.196 175.044 176.300 -0.099 0.000 1.221 62 D CA 2.842 56.724 54.000 -0.195 0.000 0.891 62 D CB 1.045 41.642 40.800 -0.339 0.000 1.190 62 D HN -0.474 7.575 8.370 -0.434 0.060 0.449 63 R N 1.669 122.038 120.500 -0.217 0.000 2.310 63 R HA 0.330 4.240 4.340 -0.889 -0.104 0.316 63 R C -0.918 175.099 176.300 -0.471 0.000 1.004 63 R CA -1.432 54.278 56.100 -0.649 0.000 0.900 63 R CB 1.484 31.283 30.300 -0.834 0.000 1.152 63 R HN -0.228 7.905 8.270 -0.163 0.040 0.513 64 I N 6.666 126.988 120.570 -0.414 0.000 2.683 64 I HA -0.310 3.702 4.170 -0.263 0.000 0.286 64 I C -1.176 174.801 176.117 -0.233 0.000 1.175 64 I CA 1.472 62.607 61.300 -0.275 0.000 1.429 64 I CB -0.914 36.970 38.000 -0.193 0.000 1.371 64 I HN 0.728 8.695 8.210 -0.405 0.000 0.569 65 L N 6.779 127.901 121.223 -0.167 0.000 2.435 65 L HA 0.029 4.294 4.340 -0.125 0.000 0.195 65 L C -0.374 176.453 176.870 -0.072 0.000 1.072 65 L CA 0.796 55.566 54.840 -0.117 0.000 0.833 65 L CB 1.253 43.251 42.059 -0.101 0.000 1.081 65 L HN 0.795 8.829 8.230 -0.160 0.100 0.485 66 S N -5.303 110.357 115.700 -0.067 0.000 2.579 66 S HA 0.686 5.245 4.470 -0.027 -0.106 0.272 66 S C -1.649 172.930 174.600 -0.035 0.000 1.141 66 S CA -1.290 56.886 58.200 -0.039 0.000 0.843 66 S CB 3.397 66.578 63.200 -0.031 0.000 1.122 66 S HN -0.613 7.646 8.310 -0.085 0.000 0.468 67 V N 1.937 121.845 119.914 -0.011 0.000 2.380 67 V HA 0.270 4.533 4.120 -0.004 -0.146 0.286 67 V C -0.152 175.944 176.094 0.003 0.000 1.015 67 V CA -0.709 61.594 62.300 0.005 0.000 0.834 67 V CB 1.508 33.354 31.823 0.038 0.000 1.009 67 V HN -0.185 8.002 8.190 -0.005 0.000 0.428 68 N N 8.034 126.730 118.700 -0.006 0.000 1.823 68 N HA -0.300 4.493 4.740 -0.013 -0.061 0.214 68 N C -0.913 174.591 175.510 -0.010 0.000 0.706 68 N CA 2.899 55.944 53.050 -0.007 0.000 4.239 68 N CB -0.291 38.196 38.487 0.001 0.000 0.705 68 N HN 1.340 9.568 8.380 -0.014 0.143 0.239 69 G N -2.346 106.450 108.800 -0.007 0.000 5.005 69 G HA2 -0.000 3.953 3.960 -0.011 0.000 0.222 69 G HA3 -0.000 3.956 3.960 -0.006 0.000 0.222 69 G C -2.039 172.859 174.900 -0.004 0.000 1.437 69 G CA -0.198 44.898 45.100 -0.007 0.000 0.894 69 G HN 0.097 8.304 8.290 -0.003 0.081 0.394 70 V N 0.578 120.490 119.914 -0.004 0.000 2.487 70 V HA 0.017 4.137 4.120 0.000 0.000 0.298 70 V C -1.528 174.564 176.094 -0.003 0.000 1.028 70 V CA -1.411 60.889 62.300 -0.000 0.000 0.860 70 V CB 2.525 34.352 31.823 0.006 0.000 0.991 70 V HN -0.485 7.702 8.190 -0.005 0.000 0.427 71 N N 5.971 124.670 118.700 -0.002 0.000 2.421 71 N HA -0.073 4.661 4.740 -0.010 0.000 0.260 71 N C 0.008 175.519 175.510 0.002 0.000 1.173 71 N CA 0.677 53.724 53.050 -0.003 0.000 0.960 71 N CB -0.176 38.310 38.487 -0.001 0.000 1.273 71 N HN 0.418 8.798 8.380 0.001 0.000 0.497 72 L N 4.273 125.495 121.223 -0.002 0.000 2.700 72 L HA 0.255 4.605 4.340 0.017 0.000 0.234 72 L C 1.155 178.027 176.870 0.004 0.000 1.156 72 L CA -0.484 54.361 54.840 0.007 0.000 0.946 72 L CB -0.340 41.726 42.059 0.011 0.000 1.216 72 L HN 0.313 8.535 8.230 -0.013 0.000 0.493 73 R N 0.471 120.969 120.500 -0.004 0.000 2.140 73 R HA -0.427 3.898 4.340 -0.024 0.000 0.250 73 R C -0.632 175.683 176.300 0.024 0.000 1.150 73 R CA 3.938 60.037 56.100 -0.002 0.000 0.966 73 R CB 0.124 30.424 30.300 0.000 0.000 0.869 73 R HN 0.110 8.300 8.270 -0.006 0.076 0.445 74 N N -4.441 114.278 118.700 0.031 0.000 2.696 74 N HA 0.131 4.907 4.740 0.060 0.000 0.308 74 N C -1.745 173.793 175.510 0.047 0.000 1.915 74 N CA -0.614 52.464 53.050 0.045 0.000 0.906 74 N CB -0.067 38.443 38.487 0.039 0.000 1.284 74 N HN -0.165 8.229 8.380 0.023 -0.001 0.488 75 A N 1.205 124.057 122.820 0.052 0.000 2.356 75 A HA 0.464 4.902 4.320 0.049 -0.089 0.323 75 A C -0.190 177.441 177.584 0.078 0.000 1.119 75 A CA -1.594 50.476 52.037 0.055 0.000 0.790 75 A CB 2.719 21.746 19.000 0.046 0.000 1.273 75 A HN -0.191 7.990 8.150 0.053 0.000 0.452 76 T N -0.088 114.514 114.554 0.079 0.000 2.726 76 T HA -0.011 4.406 4.350 0.112 0.000 0.294 76 T C 0.876 175.668 174.700 0.154 0.000 1.013 76 T CA -0.236 61.928 62.100 0.106 0.000 0.996 76 T CB 1.232 70.150 68.868 0.084 0.000 1.016 76 T HN 0.265 8.893 8.240 0.064 -0.350 0.529 77 H N 2.584 121.679 119.070 0.042 0.000 2.290 77 H HA -0.438 4.142 4.556 0.041 0.000 0.298 77 H C 2.101 177.446 175.328 0.028 0.000 1.087 77 H CA 4.049 60.117 56.048 0.035 0.000 1.291 77 H CB 0.467 30.244 29.762 0.025 0.000 1.369 77 H HN 0.540 8.963 8.280 0.237 0.000 0.492 78 E N -1.938 118.276 120.200 0.022 0.000 2.033 78 E HA -0.424 3.824 4.350 -0.169 0.000 0.199 78 E C 2.386 178.980 176.600 -0.009 0.000 1.011 78 E CA 3.435 59.797 56.400 -0.062 0.000 0.815 78 E CB -0.311 29.368 29.700 -0.036 0.000 0.755 78 E HN 0.362 8.764 8.360 0.070 0.000 0.451 79 Q N -0.913 118.904 119.800 0.028 0.000 2.062 79 Q HA -0.397 3.954 4.340 0.018 0.000 0.209 79 Q C 2.550 178.575 176.000 0.042 0.000 0.996 79 Q CA 2.844 58.666 55.803 0.032 0.000 0.859 79 Q CB -0.187 28.575 28.738 0.040 0.000 0.920 79 Q HN -0.643 7.652 8.270 0.042 0.000 0.415 80 A N -2.735 120.130 122.820 0.074 0.000 2.076 80 A HA -0.213 4.148 4.320 0.069 0.000 0.220 80 A C 0.770 178.405 177.584 0.085 0.000 1.160 80 A CA 2.330 54.422 52.037 0.092 0.000 0.653 80 A CB -0.679 18.406 19.000 0.141 0.000 0.801 80 A HN 0.028 8.236 8.150 0.097 0.000 0.455 81 A N -1.868 120.978 122.820 0.044 0.000 1.911 81 A HA -0.040 4.298 4.320 0.031 0.000 0.212 81 A C 2.072 179.652 177.584 -0.006 0.000 1.189 81 A CA 1.429 53.468 52.037 0.002 0.000 0.639 81 A CB 0.447 19.396 19.000 -0.085 0.000 0.839 81 A HN 0.111 8.076 8.150 0.027 0.201 0.449 82 A N -0.414 122.401 122.820 -0.008 0.000 2.024 82 A HA -0.308 4.002 4.320 -0.016 0.000 0.220 82 A C 1.631 179.217 177.584 0.004 0.000 1.164 82 A CA 2.789 54.821 52.037 -0.007 0.000 0.643 82 A CB -0.702 18.295 19.000 -0.005 0.000 0.806 82 A HN 0.894 8.844 8.150 -0.009 0.195 0.451 83 A N -4.318 118.512 122.820 0.016 0.000 2.119 83 A HA -0.172 4.157 4.320 0.014 0.000 0.217 83 A C 0.739 178.338 177.584 0.024 0.000 1.153 83 A CA 1.914 53.964 52.037 0.021 0.000 0.692 83 A CB -0.259 18.759 19.000 0.029 0.000 0.799 83 A HN -0.202 7.938 8.150 0.023 0.023 0.458 84 L N -4.096 117.140 121.223 0.022 0.000 2.463 84 L HA -0.018 4.339 4.340 0.028 0.000 0.219 84 L C 1.416 178.281 176.870 -0.009 0.000 1.088 84 L CA 1.194 56.043 54.840 0.014 0.000 0.849 84 L CB 0.545 42.611 42.059 0.012 0.000 1.012 84 L HN 0.054 8.087 8.230 0.018 0.208 0.468 85 K N -1.714 118.678 120.400 -0.012 0.000 2.305 85 K HA -0.157 4.149 4.320 -0.023 0.000 0.199 85 K C 1.490 178.085 176.600 -0.010 0.000 1.047 85 K CA 1.571 57.848 56.287 -0.018 0.000 0.976 85 K CB -0.241 32.245 32.500 -0.023 0.000 0.765 85 K HN -0.134 7.991 8.250 -0.009 0.120 0.474 86 R N -3.082 117.416 120.500 -0.003 0.000 2.280 86 R HA -0.027 4.311 4.340 -0.002 0.000 0.195 86 R C 0.055 176.356 176.300 0.003 0.000 0.935 86 R CA 0.232 56.332 56.100 -0.000 0.000 1.033 86 R CB -0.207 30.094 30.300 0.002 0.000 0.964 86 R HN -0.374 7.871 8.270 -0.001 0.024 0.489 87 A N -0.468 122.355 122.820 0.004 0.000 2.668 87 A HA -0.118 4.207 4.320 0.008 0.000 0.223 87 A C -0.926 176.662 177.584 0.007 0.000 1.896 87 A CA 0.931 52.972 52.037 0.007 0.000 0.922 87 A CB 0.271 19.278 19.000 0.012 0.000 1.713 87 A HN -0.651 7.334 8.150 0.003 0.166 0.750 88 G N -4.015 104.791 108.800 0.010 0.000 2.899 88 G HA2 0.025 3.992 3.960 0.011 0.000 0.137 88 G HA3 0.025 3.996 3.960 0.018 0.000 0.137 88 G C -0.547 174.368 174.900 0.025 0.000 1.198 88 G CA 0.622 45.731 45.100 0.015 0.000 1.126 88 G HN -0.474 7.823 8.290 0.011 0.000 0.589 89 Q N 0.287 120.114 119.800 0.045 0.000 2.061 89 Q HA -0.051 4.329 4.340 0.067 0.000 0.195 89 Q C -0.705 175.361 176.000 0.111 0.000 0.967 89 Q CA 2.326 58.180 55.803 0.084 0.000 0.829 89 Q CB 0.398 29.195 28.738 0.097 0.000 0.900 89 Q HN 0.298 8.595 8.270 0.044 0.000 0.450 90 S N -0.349 115.405 115.700 0.090 0.000 2.592 90 S HA 0.143 4.521 4.470 -0.153 0.000 0.305 90 S C -0.990 173.581 174.600 -0.049 0.000 1.118 90 S CA -1.003 57.187 58.200 -0.017 0.000 1.075 90 S CB -0.130 63.098 63.200 0.047 0.000 1.107 90 S HN -0.437 7.923 8.310 0.083 0.000 0.503 91 V N 7.715 127.591 119.914 -0.064 0.000 2.394 91 V HA 0.123 4.234 4.120 -0.015 0.000 0.282 91 V C -0.795 175.273 176.094 -0.044 0.000 1.031 91 V CA -1.410 60.875 62.300 -0.025 0.000 0.881 91 V CB 1.239 33.072 31.823 0.018 0.000 0.982 91 V HN 0.069 8.207 8.190 -0.086 0.000 0.451 92 T N 10.120 124.653 114.554 -0.035 0.000 2.794 92 T HA 0.094 4.404 4.350 -0.067 0.000 0.304 92 T C -0.983 173.692 174.700 -0.041 0.000 0.973 92 T CA -0.108 61.963 62.100 -0.047 0.000 0.972 92 T CB -0.640 68.203 68.868 -0.043 0.000 0.952 92 T HN 0.583 8.958 8.240 -0.023 -0.149 0.509 93 I N 9.538 130.073 120.570 -0.059 0.000 2.291 93 I HA 0.162 4.440 4.170 -0.068 -0.149 0.290 93 I C -0.634 175.402 176.117 -0.135 0.000 1.050 93 I CA -0.473 60.767 61.300 -0.099 0.000 1.245 93 I CB 0.098 38.002 38.000 -0.160 0.000 1.405 93 I HN 0.616 8.690 8.210 -0.065 0.097 0.478 94 V N 10.138 129.986 119.914 -0.111 0.000 2.339 94 V HA 0.189 4.460 4.120 -0.105 -0.214 0.261 94 V C -1.431 174.580 176.094 -0.139 0.000 1.058 94 V CA -0.627 61.609 62.300 -0.107 0.000 0.897 94 V CB -0.066 31.713 31.823 -0.074 0.000 1.052 94 V HN 0.338 8.475 8.190 -0.089 0.000 0.480 95 A N 7.101 129.823 122.820 -0.164 0.000 2.430 95 A HA 0.805 5.175 4.320 -0.193 -0.165 0.300 95 A C -2.400 175.104 177.584 -0.132 0.000 1.124 95 A CA -2.259 49.664 52.037 -0.190 0.000 0.766 95 A CB 4.279 23.115 19.000 -0.274 0.000 1.328 95 A HN 0.205 8.261 8.150 -0.158 0.000 0.424 96 Q N 0.111 119.843 119.800 -0.113 0.000 2.309 96 Q HA 0.323 4.738 4.340 -0.012 -0.083 0.270 96 Q C -1.451 174.580 176.000 0.051 0.000 1.023 96 Q CA -1.671 54.117 55.803 -0.025 0.000 0.758 96 Q CB 3.080 31.811 28.738 -0.013 0.000 1.247 96 Q HN -0.020 8.156 8.270 -0.155 0.000 0.455 97 Y N 8.002 128.275 120.300 -0.046 0.000 2.854 97 Y HA -0.271 4.372 4.550 -0.036 -0.114 0.372 97 Y C -1.571 174.344 175.900 0.025 0.000 1.330 97 Y CA 1.000 59.086 58.100 -0.023 0.000 1.765 97 Y CB -0.495 37.948 38.460 -0.028 0.000 1.277 97 Y HN 0.678 9.064 8.280 0.177 0.000 0.498 98 R N 7.411 128.125 120.500 0.356 0.000 2.547 98 R HA 0.450 4.927 4.340 0.229 0.000 0.280 98 R C -2.234 174.276 176.300 0.351 0.000 1.630 98 R CA -3.511 52.772 56.100 0.305 0.000 1.470 98 R CB 0.909 31.390 30.300 0.301 0.000 1.178 98 R HN -0.394 8.052 8.270 0.293 0.000 0.591 99 P HA 0.011 4.645 4.420 0.357 0.000 0.225 99 P C 0.674 178.092 177.300 0.197 0.000 1.156 99 P CA 1.300 64.573 63.100 0.288 0.000 0.787 99 P CB 0.342 32.192 31.700 0.250 0.000 0.802 100 E N -2.529 117.750 120.200 0.132 0.000 2.118 100 E HA -0.324 4.052 4.350 0.044 0.000 0.195 100 E C 0.961 177.570 176.600 0.015 0.000 0.992 100 E CA 2.893 59.330 56.400 0.061 0.000 0.804 100 E CB -0.529 29.199 29.700 0.046 0.000 0.741 100 E HN 0.419 8.835 8.360 0.135 0.025 0.458 101 E N -1.616 118.611 120.200 0.046 0.000 2.024 101 E HA -0.204 4.047 4.350 -0.165 0.000 0.190 101 E C 1.748 178.136 176.600 -0.352 0.000 0.974 101 E CA 1.877 58.192 56.400 -0.141 0.000 0.810 101 E CB 0.420 30.110 29.700 -0.017 0.000 0.775 101 E HN -0.759 7.687 8.360 0.157 0.008 0.453 102 Y N 0.721 120.821 120.300 -0.333 0.000 2.271 102 Y HA -0.465 3.930 4.550 -0.258 0.000 0.284 102 Y C 1.751 177.567 175.900 -0.140 0.000 1.189 102 Y CA 2.590 60.590 58.100 -0.167 0.000 1.229 102 Y CB -0.366 38.188 38.460 0.157 0.000 0.973 102 Y HN -0.519 7.867 8.280 0.177 0.000 0.537 103 S N -0.502 115.131 115.700 -0.111 0.000 2.390 103 S HA -0.556 3.878 4.470 -0.060 0.000 0.234 103 S C 1.994 176.413 174.600 -0.302 0.000 1.063 103 S CA 3.734 61.845 58.200 -0.148 0.000 1.108 103 S CB -0.427 62.719 63.200 -0.089 0.000 0.975 103 S HN -0.264 8.004 8.310 -0.003 0.040 0.442 104 R N -0.384 119.853 120.500 -0.438 0.000 2.112 104 R HA -0.415 3.729 4.340 -0.327 0.000 0.242 104 R C 2.561 178.585 176.300 -0.459 0.000 1.137 104 R CA 3.252 59.053 56.100 -0.497 0.000 0.944 104 R CB -0.505 29.361 30.300 -0.724 0.000 0.857 104 R HN -0.137 7.863 8.270 -0.464 -0.009 0.435 105 F N -2.162 117.525 119.950 -0.438 0.000 2.171 105 F HA -0.219 4.125 4.527 -0.304 0.000 0.300 105 F C 2.336 177.847 175.800 -0.483 0.000 1.090 105 F CA 1.976 59.689 58.000 -0.478 0.000 1.293 105 F CB -0.863 37.726 39.000 -0.685 0.000 1.013 105 F HN -0.376 7.222 8.300 -1.050 0.073 0.486 106 E N 0.026 119.967 120.200 -0.433 0.000 2.038 106 E HA -0.349 3.870 4.350 -0.219 0.000 0.195 106 E C 1.953 178.490 176.600 -0.104 0.000 1.000 106 E CA 2.483 58.740 56.400 -0.239 0.000 0.803 106 E CB -0.257 29.365 29.700 -0.129 0.000 0.750 106 E HN -0.063 7.842 8.360 -0.571 0.112 0.448 107 S N -1.714 113.918 115.700 -0.114 0.000 2.351 107 S HA -0.199 4.242 4.470 -0.048 0.000 0.220 107 S C 0.152 174.722 174.600 -0.050 0.000 1.035 107 S CA 2.748 60.906 58.200 -0.071 0.000 1.031 107 S CB 0.648 63.797 63.200 -0.084 0.000 0.928 107 S HN -0.204 8.012 8.310 -0.158 0.000 0.433 108 S N -2.489 113.178 115.700 -0.054 0.000 3.278 108 S HA -0.190 4.275 4.470 -0.009 0.000 0.857 108 S C -0.033 174.555 174.600 -0.020 0.000 1.108 108 S CA 0.492 58.679 58.200 -0.022 0.000 1.109 108 S CB 0.382 63.577 63.200 -0.009 0.000 0.774 108 S HN -0.629 7.633 8.310 -0.081 0.000 0.261 109 G N 4.920 113.714 108.800 -0.011 0.000 2.695 109 G HA2 0.552 4.503 3.960 -0.016 0.000 0.213 109 G HA3 0.552 4.506 3.960 -0.011 0.000 0.213 109 G C -2.405 172.492 174.900 -0.004 0.000 1.406 109 G CA -0.383 44.711 45.100 -0.011 0.000 1.049 109 G HN 0.344 8.632 8.290 -0.003 0.000 0.573 110 P HA 0.202 4.621 4.420 -0.001 0.000 0.277 110 P C -1.539 175.762 177.300 0.003 0.000 1.271 110 P CA -0.613 62.487 63.100 -0.001 0.000 0.795 110 P CB 0.869 32.568 31.700 -0.002 0.000 1.101 111 S N -2.327 113.375 115.700 0.003 0.000 2.862 111 S HA 0.014 4.487 4.470 0.006 0.000 0.148 111 S C -0.670 173.932 174.600 0.003 0.000 0.829 111 S CA 0.072 58.275 58.200 0.005 0.000 0.991 111 S CB 0.159 63.363 63.200 0.006 0.000 1.607 111 S HN -0.323 7.988 8.310 0.002 0.000 0.474 112 S N 5.161 120.863 115.700 0.003 0.000 2.701 112 S HA 0.151 4.622 4.470 0.001 0.000 0.317 112 S C 1.096 175.697 174.600 0.003 0.000 1.149 112 S CA -0.245 57.957 58.200 0.002 0.000 1.052 112 S CB -0.402 62.799 63.200 0.002 0.000 1.257 112 S HN 0.362 8.674 8.310 0.003 0.000 0.532 113 G N 0.000 108.801 108.800 0.002 0.000 5.446 113 G HA2 0.000 nan 3.960 nan 0.000 0.244 113 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 113 G CA 0.000 45.101 45.100 0.002 0.000 0.502 113 G HN 0.000 8.291 8.290 0.001 0.000 0.925