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 2k6z_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSFTEGWVRF SPGPNAAAYL TLENPGDLPL RLVGARTPVA ERVELHETFM DATA SEQUENCE REVEGKKVMG MRPVPFLEVP PKGRVELKPG GYHFMLLGLK RPLKAGEEVE DATA SEQUENCE LDLLFAGGKV LKVVLPVEAR 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 3.658 3.960 -0.504 0.000 0.244 1 G C 0.000 174.544 174.900 -0.594 0.000 0.946 1 G CA 0.000 44.633 45.100 -0.778 0.000 0.502 2 S N 2.012 117.487 115.700 -0.375 0.000 2.554 2 S HA -0.218 4.320 4.470 -0.092 -0.123 0.290 2 S C -1.327 173.053 174.600 -0.368 0.000 1.309 2 S CA 0.556 58.613 58.200 -0.238 0.000 1.047 2 S CB 0.490 63.621 63.200 -0.115 0.000 0.828 2 S HN -0.196 7.927 8.310 -0.311 0.000 0.509 3 F N 0.524 120.505 119.950 0.052 0.000 2.654 3 F HA 0.127 4.687 4.527 0.054 0.000 0.314 3 F C -0.285 175.557 175.800 0.071 0.000 1.116 3 F CA -0.043 57.993 58.000 0.059 0.000 1.017 3 F CB 4.101 43.139 39.000 0.063 0.000 1.285 3 F HN 0.215 9.090 8.300 0.160 -0.479 0.448 4 T N 0.277 114.994 114.554 0.271 0.000 4.099 4 T HA -0.019 4.601 4.350 0.178 -0.163 0.223 4 T C -0.273 174.526 174.700 0.165 0.000 0.968 4 T CA -1.384 60.828 62.100 0.187 0.000 0.966 4 T CB -1.773 67.183 68.868 0.147 0.000 1.328 4 T HN 0.140 8.547 8.240 0.278 0.000 0.783 5 E N 0.495 120.800 120.200 0.175 0.000 2.194 5 E HA 0.058 4.468 4.350 0.100 0.000 0.284 5 E C -1.142 175.562 176.600 0.174 0.000 1.035 5 E CA -0.644 55.837 56.400 0.135 0.000 0.836 5 E CB 0.797 30.549 29.700 0.086 0.000 1.070 5 E HN -0.473 7.944 8.360 0.219 0.074 0.401 6 G N 2.208 111.132 108.800 0.207 0.000 2.645 6 G HA2 0.564 4.671 3.960 0.245 0.000 0.292 6 G HA3 0.564 4.686 3.960 0.156 -0.068 0.292 6 G C -2.865 172.289 174.900 0.424 0.000 1.415 6 G CA -0.026 45.221 45.100 0.246 0.000 0.785 6 G HN 0.028 8.430 8.290 0.187 0.000 0.483 7 W N -4.037 117.360 121.300 0.161 0.000 3.217 7 W HA 0.596 5.501 4.660 0.099 -0.186 0.323 7 W C -2.181 174.417 176.519 0.132 0.000 1.216 7 W CA -2.176 55.254 57.345 0.141 0.000 1.194 7 W CB 2.238 31.786 29.460 0.148 0.000 1.397 7 W HN 0.333 8.529 8.180 0.026 0.000 0.537 8 V N 1.675 121.734 119.914 0.241 0.000 2.686 8 V HA 0.064 4.233 4.120 -0.064 -0.087 0.295 8 V C -0.231 176.010 176.094 0.245 0.000 1.057 8 V CA -0.463 61.897 62.300 0.100 0.000 1.012 8 V CB 1.573 33.437 31.823 0.069 0.000 1.006 8 V HN 0.835 9.100 8.190 0.305 0.108 0.477 9 R N 2.588 123.164 120.500 0.126 0.000 2.490 9 R HA 0.287 5.047 4.340 0.449 -0.150 0.278 9 R C -0.016 176.424 176.300 0.234 0.000 1.069 9 R CA -2.149 54.100 56.100 0.248 0.000 1.080 9 R CB 1.168 31.551 30.300 0.138 0.000 1.030 9 R HN 0.398 8.549 8.270 -0.030 0.101 0.491 10 F N 5.658 125.688 119.950 0.134 0.000 2.456 10 F HA 0.009 4.737 4.527 0.074 -0.157 0.358 10 F C -0.726 175.112 175.800 0.062 0.000 1.095 10 F CA 1.007 59.059 58.000 0.087 0.000 1.216 10 F CB 1.235 40.285 39.000 0.083 0.000 1.125 10 F HN 0.002 8.585 8.300 0.472 0.000 0.549 11 S N 6.667 122.038 115.700 -0.548 0.000 2.669 11 S HA 0.333 4.591 4.470 -0.353 0.000 0.304 11 S C -2.203 172.167 174.600 -0.384 0.000 1.021 11 S CA -1.761 56.214 58.200 -0.375 0.000 0.854 11 S CB 1.511 64.644 63.200 -0.112 0.000 1.048 11 S HN 0.553 8.409 8.310 -0.756 0.000 0.452 12 P HA 0.093 4.385 4.420 -0.213 0.000 0.225 12 P C -0.259 176.972 177.300 -0.114 0.000 1.156 12 P CA 0.326 63.311 63.100 -0.193 0.000 0.787 12 P CB 0.452 32.071 31.700 -0.134 0.000 0.802 13 G N -0.888 107.858 108.800 -0.091 0.000 2.351 13 G HA2 -0.086 3.892 3.960 -0.048 0.000 0.353 13 G HA3 -0.086 3.847 3.960 -0.045 0.000 0.353 13 G C -2.632 172.250 174.900 -0.029 0.000 1.358 13 G CA -0.525 44.544 45.100 -0.051 0.000 0.995 13 G HN -0.784 7.410 8.290 -0.102 0.035 0.611 14 P HA 0.058 4.467 4.420 -0.018 0.000 0.241 14 P C -1.910 175.385 177.300 -0.009 0.000 1.191 14 P CA 0.669 63.763 63.100 -0.011 0.000 0.771 14 P CB 0.616 32.315 31.700 -0.001 0.000 0.929 15 N N -2.605 116.092 118.700 -0.005 0.000 2.416 15 N HA 0.413 5.266 4.740 -0.004 -0.115 0.276 15 N C -2.548 172.963 175.510 0.001 0.000 1.261 15 N CA -1.626 51.426 53.050 0.003 0.000 0.790 15 N CB 2.531 41.034 38.487 0.026 0.000 1.554 15 N HN -0.658 7.665 8.380 -0.004 0.054 0.481 16 A N -1.901 120.921 122.820 0.002 0.000 2.524 16 A HA 0.530 4.862 4.320 0.019 0.000 0.289 16 A C -2.592 174.990 177.584 -0.004 0.000 1.248 16 A CA -1.478 50.560 52.037 0.002 0.000 0.712 16 A CB 2.809 21.800 19.000 -0.015 0.000 1.312 16 A HN 0.818 8.970 8.150 0.002 0.000 0.441 17 A N -2.752 120.039 122.820 -0.049 0.000 2.524 17 A HA 1.020 5.463 4.320 -0.030 -0.141 0.286 17 A C -2.256 175.162 177.584 -0.278 0.000 1.203 17 A CA -1.502 50.459 52.037 -0.128 0.000 0.736 17 A CB 4.084 22.968 19.000 -0.193 0.000 1.322 17 A HN 0.205 8.328 8.150 -0.045 0.000 0.424 18 A N -2.737 119.838 122.820 -0.409 0.000 2.517 18 A HA 0.682 4.785 4.320 -0.567 -0.123 0.297 18 A C -2.592 174.630 177.584 -0.604 0.000 1.050 18 A CA -0.497 51.267 52.037 -0.455 0.000 0.694 18 A CB 3.113 22.062 19.000 -0.085 0.000 1.277 18 A HN 0.321 8.299 8.150 -0.286 0.000 0.400 19 Y N 0.148 120.283 120.300 -0.276 0.000 2.393 19 Y HA 0.254 4.692 4.550 -0.187 0.000 0.341 19 Y C -1.519 174.227 175.900 -0.258 0.000 0.988 19 Y CA -1.463 56.411 58.100 -0.377 0.000 1.078 19 Y CB 2.643 40.567 38.460 -0.894 0.000 1.203 19 Y HN 0.464 8.361 8.280 -0.638 0.000 0.453 20 L N -4.619 116.630 121.223 0.044 0.000 2.672 20 L HA 0.613 5.160 4.340 0.093 -0.151 0.256 20 L C -1.605 175.332 176.870 0.112 0.000 0.946 20 L CA 0.009 54.905 54.840 0.093 0.000 0.889 20 L CB 3.557 45.691 42.059 0.125 0.000 1.441 20 L HN 0.337 8.506 8.230 0.070 0.104 0.418 21 T N 3.374 118.004 114.554 0.128 0.000 2.749 21 T HA 0.078 4.491 4.350 0.106 0.000 0.295 21 T C -1.632 173.148 174.700 0.133 0.000 0.936 21 T CA 0.655 62.831 62.100 0.126 0.000 1.060 21 T CB 0.563 69.519 68.868 0.146 0.000 0.904 21 T HN 0.197 8.409 8.240 0.138 0.111 0.500 22 L N 8.145 129.434 121.223 0.111 0.000 2.272 22 L HA 0.408 4.850 4.340 0.170 0.000 0.289 22 L C -2.106 174.809 176.870 0.075 0.000 1.032 22 L CA -1.452 53.458 54.840 0.115 0.000 0.810 22 L CB 1.661 43.769 42.059 0.082 0.000 1.205 22 L HN 0.226 8.408 8.230 0.085 0.099 0.422 23 E N 4.834 125.092 120.200 0.096 0.000 2.238 23 E HA 0.296 4.791 4.350 0.039 -0.121 0.267 23 E C -1.518 175.116 176.600 0.055 0.000 0.887 23 E CA -1.413 55.026 56.400 0.066 0.000 0.769 23 E CB 3.615 33.362 29.700 0.078 0.000 1.187 23 E HN 0.283 8.731 8.360 0.147 0.000 0.416 24 N N 3.635 122.345 118.700 0.017 0.000 2.518 24 N HA 0.449 5.204 4.740 0.025 0.000 0.254 24 N C -1.582 173.938 175.510 0.016 0.000 0.979 24 N CA -3.475 49.578 53.050 0.005 0.000 0.930 24 N CB 1.187 39.650 38.487 -0.041 0.000 1.152 24 N HN 0.423 8.808 8.380 0.008 0.000 0.505 25 P HA 0.094 4.522 4.420 0.014 0.000 0.240 25 P C -0.031 177.278 177.300 0.016 0.000 1.190 25 P CA 0.099 63.212 63.100 0.023 0.000 0.781 25 P CB 0.767 32.486 31.700 0.033 0.000 0.931 26 G N 0.447 109.256 108.800 0.015 0.000 2.557 26 G HA2 0.021 3.988 3.960 0.011 0.000 0.292 26 G HA3 0.021 3.988 3.960 0.012 0.000 0.292 26 G C -1.764 173.135 174.900 -0.002 0.000 1.237 26 G CA -1.028 44.077 45.100 0.009 0.000 0.978 26 G HN -0.254 8.294 8.290 0.018 -0.248 0.498 27 D N -2.131 118.267 120.400 -0.003 0.000 2.349 27 D HA 0.008 4.643 4.640 -0.008 0.000 0.214 27 D C -0.822 175.471 176.300 -0.012 0.000 1.063 27 D CA 1.330 55.326 54.000 -0.007 0.000 0.847 27 D CB 0.179 40.976 40.800 -0.004 0.000 0.933 27 D HN 0.226 8.596 8.370 0.000 0.000 0.513 28 L N -5.589 115.625 121.223 -0.015 0.000 2.323 28 L HA 0.591 4.916 4.340 -0.024 0.000 0.265 28 L C -2.716 174.133 176.870 -0.036 0.000 1.012 28 L CA -3.771 51.056 54.840 -0.023 0.000 0.820 28 L CB 1.466 43.514 42.059 -0.019 0.000 1.334 28 L HN -0.931 7.209 8.230 -0.011 0.083 0.427 29 P HA 0.131 4.601 4.420 -0.072 -0.093 0.278 29 P C -1.090 176.146 177.300 -0.107 0.000 1.238 29 P CA -0.601 62.454 63.100 -0.075 0.000 0.794 29 P CB 1.046 32.703 31.700 -0.071 0.000 0.955 30 L N 0.001 121.125 121.223 -0.165 0.000 2.334 30 L HA 0.385 4.590 4.340 -0.225 0.000 0.270 30 L C -0.857 175.812 176.870 -0.335 0.000 1.018 30 L CA -1.243 53.421 54.840 -0.294 0.000 0.811 30 L CB 2.977 44.742 42.059 -0.490 0.000 1.271 30 L HN 0.449 8.586 8.230 -0.155 0.000 0.443 31 R N 2.067 122.326 120.500 -0.401 0.000 2.531 31 R HA 0.367 4.743 4.340 -0.193 -0.152 0.293 31 R C -2.113 174.083 176.300 -0.173 0.000 1.124 31 R CA -0.687 55.261 56.100 -0.254 0.000 0.945 31 R CB 2.669 32.814 30.300 -0.258 0.000 1.195 31 R HN 0.345 8.340 8.270 -0.459 0.000 0.433 32 L N 8.480 129.660 121.223 -0.072 0.000 2.268 32 L HA 0.473 5.181 4.340 0.368 -0.147 0.289 32 L C -1.315 175.708 176.870 0.255 0.000 1.064 32 L CA -0.227 54.719 54.840 0.177 0.000 0.824 32 L CB 1.250 43.413 42.059 0.174 0.000 1.202 32 L HN 0.845 9.032 8.230 -0.073 0.000 0.433 33 V N 1.624 121.699 119.914 0.268 0.000 3.431 33 V HA 0.485 4.794 4.120 0.314 0.000 0.253 33 V C -0.722 175.522 176.094 0.250 0.000 1.184 33 V CA -1.178 61.273 62.300 0.251 0.000 1.104 33 V CB 1.265 33.187 31.823 0.165 0.000 0.799 33 V HN 0.773 9.135 8.190 0.287 0.000 0.462 34 G N -2.532 106.428 108.800 0.267 0.000 2.663 34 G HA2 0.235 4.408 3.960 0.356 0.000 0.299 34 G HA3 0.235 4.280 3.960 0.143 0.000 0.299 34 G C -2.891 172.078 174.900 0.116 0.000 1.372 34 G CA -0.695 44.550 45.100 0.242 0.000 0.781 34 G HN -0.803 7.656 8.290 0.282 0.000 0.491 35 A N -1.968 120.759 122.820 -0.156 0.000 2.504 35 A HA 1.132 5.419 4.320 -0.299 -0.146 0.285 35 A C -1.735 175.690 177.584 -0.264 0.000 1.261 35 A CA -1.255 50.524 52.037 -0.431 0.000 0.741 35 A CB 3.657 21.907 19.000 -1.249 0.000 1.327 35 A HN 0.134 8.240 8.150 -0.075 0.000 0.441 36 R N -3.393 116.950 120.500 -0.262 0.000 2.846 36 R HA 0.370 4.611 4.340 -0.165 0.000 0.263 36 R C -1.866 174.322 176.300 -0.186 0.000 1.080 36 R CA -1.365 54.626 56.100 -0.182 0.000 0.961 36 R CB 3.536 33.763 30.300 -0.121 0.000 1.231 36 R HN 0.316 8.398 8.270 -0.313 0.000 0.465 37 T N -2.186 112.290 114.554 -0.130 0.000 2.907 37 T HA 0.411 4.792 4.350 -0.102 -0.093 0.344 37 T C -1.465 173.191 174.700 -0.073 0.000 1.675 37 T CA -2.241 59.795 62.100 -0.106 0.000 1.076 37 T CB 1.819 70.618 68.868 -0.115 0.000 1.483 37 T HN 0.392 8.567 8.240 -0.108 0.000 0.487 38 P HA 0.240 4.634 4.420 -0.043 0.000 0.241 38 P C -0.711 176.566 177.300 -0.039 0.000 1.191 38 P CA 1.280 64.354 63.100 -0.043 0.000 0.771 38 P CB 0.123 31.802 31.700 -0.036 0.000 0.929 39 V N -5.340 114.548 119.914 -0.042 0.000 3.121 39 V HA 0.331 4.431 4.120 -0.033 0.000 0.344 39 V C -1.915 174.155 176.094 -0.040 0.000 1.390 39 V CA -1.926 60.352 62.300 -0.037 0.000 1.177 39 V CB 0.109 31.913 31.823 -0.032 0.000 1.163 39 V HN -0.630 7.481 8.190 -0.049 0.050 0.484 40 A N -0.965 121.829 122.820 -0.044 0.000 2.566 40 A HA 0.220 4.573 4.320 -0.034 -0.054 0.297 40 A C -1.951 175.610 177.584 -0.038 0.000 1.059 40 A CA -0.202 51.811 52.037 -0.040 0.000 0.691 40 A CB 2.268 21.240 19.000 -0.047 0.000 1.282 40 A HN -0.947 7.174 8.150 -0.048 0.000 0.401 41 E N 1.295 121.479 120.200 -0.028 0.000 2.150 41 E HA -0.179 4.157 4.350 -0.024 0.000 0.193 41 E C 0.486 177.073 176.600 -0.023 0.000 0.985 41 E CA 1.929 58.315 56.400 -0.023 0.000 0.814 41 E CB 0.619 30.310 29.700 -0.015 0.000 0.752 41 E HN 0.097 8.311 8.360 -0.024 0.131 0.466 42 R N -4.619 115.868 120.500 -0.023 0.000 2.808 42 R HA 0.230 4.557 4.340 -0.022 0.000 0.272 42 R C -2.699 173.582 176.300 -0.031 0.000 0.995 42 R CA -1.180 54.908 56.100 -0.019 0.000 0.917 42 R CB 3.977 34.276 30.300 -0.002 0.000 1.217 42 R HN -0.066 8.167 8.270 -0.023 0.023 0.471 43 V N 0.800 120.695 119.914 -0.032 0.000 2.841 43 V HA 0.777 5.059 4.120 -0.034 -0.182 0.310 43 V C -1.220 174.883 176.094 0.014 0.000 1.090 43 V CA -1.946 60.334 62.300 -0.033 0.000 0.930 43 V CB 3.664 35.422 31.823 -0.109 0.000 1.014 43 V HN 0.353 8.531 8.190 -0.020 0.000 0.425 44 E N 6.339 126.542 120.200 0.004 0.000 2.256 44 E HA 0.352 4.748 4.350 0.076 0.000 0.267 44 E C -2.113 174.471 176.600 -0.026 0.000 0.892 44 E CA -2.050 54.349 56.400 -0.001 0.000 0.775 44 E CB 3.691 33.368 29.700 -0.039 0.000 1.207 44 E HN 0.694 9.029 8.360 -0.042 0.000 0.420 45 L N 3.488 124.742 121.223 0.052 0.000 2.272 45 L HA 0.270 4.428 4.340 -0.302 0.000 0.289 45 L C -2.010 174.855 176.870 -0.009 0.000 1.032 45 L CA -0.456 54.332 54.840 -0.087 0.000 0.810 45 L CB 1.352 43.411 42.059 0.001 0.000 1.205 45 L HN 0.483 8.781 8.230 0.112 0.000 0.422 46 H N 5.482 124.350 119.070 -0.338 0.000 2.797 46 H HA 0.790 5.384 4.556 -0.166 -0.138 0.372 46 H C -0.976 174.177 175.328 -0.292 0.000 1.168 46 H CA -2.387 53.452 56.048 -0.349 0.000 1.163 46 H CB 4.439 33.858 29.762 -0.571 0.000 1.778 46 H HN 1.095 9.092 8.280 -0.471 0.000 0.551 47 E N -0.447 119.713 120.200 -0.066 0.000 2.227 47 E HA 0.259 4.290 4.350 -0.531 0.000 0.268 47 E C -1.386 175.246 176.600 0.055 0.000 0.990 47 E CA -0.922 55.318 56.400 -0.266 0.000 0.856 47 E CB 2.222 31.660 29.700 -0.436 0.000 1.159 47 E HN 0.919 9.269 8.360 -0.017 0.000 0.401 48 T N 0.759 115.336 114.554 0.039 0.000 2.893 48 T HA 0.937 5.469 4.350 0.038 -0.159 0.291 48 T C -0.775 173.977 174.700 0.086 0.000 1.028 48 T CA -0.661 61.482 62.100 0.072 0.000 0.995 48 T CB 2.264 71.159 68.868 0.045 0.000 1.051 48 T HN 0.145 8.210 8.240 -0.203 0.053 0.470 49 F N 0.452 120.344 119.950 -0.096 0.000 2.831 49 F HA 0.429 4.899 4.527 -0.095 0.000 0.318 49 F C -3.036 172.730 175.800 -0.057 0.000 1.174 49 F CA -1.068 56.877 58.000 -0.092 0.000 0.918 49 F CB 1.801 40.736 39.000 -0.109 0.000 1.364 49 F HN 0.865 8.858 8.300 -0.511 0.000 0.475 50 M N 0.611 120.288 119.600 0.129 0.000 2.364 50 M HA 0.267 4.696 4.480 -0.085 0.000 0.334 50 M C -1.454 174.933 176.300 0.145 0.000 1.107 50 M CA -0.632 54.690 55.300 0.037 0.000 0.988 50 M CB 2.163 34.783 32.600 0.033 0.000 1.673 50 M HN 0.169 8.630 8.290 0.285 0.000 0.441 51 R N 3.026 123.558 120.500 0.054 0.000 2.854 51 R HA 0.428 4.844 4.340 0.127 0.000 0.271 51 R C -1.965 174.354 176.300 0.032 0.000 0.996 51 R CA -2.014 54.135 56.100 0.082 0.000 0.961 51 R CB 3.125 33.472 30.300 0.079 0.000 1.182 51 R HN 0.764 8.909 8.270 -0.033 0.106 0.479 52 E N 1.881 122.101 120.200 0.034 0.000 2.277 52 E HA 0.274 4.771 4.350 0.009 -0.142 0.274 52 E C -0.669 175.940 176.600 0.015 0.000 1.022 52 E CA -0.338 56.072 56.400 0.017 0.000 0.853 52 E CB 1.051 30.761 29.700 0.017 0.000 1.086 52 E HN 0.181 8.569 8.360 0.046 0.000 0.397 53 V N 6.040 125.957 119.914 0.005 0.000 2.524 53 V HA 0.165 4.290 4.120 0.008 0.000 0.297 53 V C -0.829 175.266 176.094 0.001 0.000 1.035 53 V CA -0.076 62.226 62.300 0.004 0.000 0.867 53 V CB 1.963 33.786 31.823 -0.000 0.000 1.004 53 V HN 0.250 8.330 8.190 0.001 0.111 0.426 54 E N 6.829 127.031 120.200 0.003 0.000 2.791 54 E HA -0.334 4.018 4.350 0.002 0.000 0.271 54 E C -0.370 176.230 176.600 0.001 0.000 1.044 54 E CA 0.634 57.034 56.400 0.001 0.000 0.814 54 E CB -1.260 28.439 29.700 -0.000 0.000 1.400 54 E HN 0.926 9.289 8.360 0.004 0.000 0.423 55 G N -6.226 102.575 108.800 0.002 0.000 2.179 55 G HA2 -0.417 3.714 3.960 0.003 0.000 0.260 55 G HA3 -0.417 3.543 3.960 0.001 0.000 0.260 55 G C -1.149 173.751 174.900 -0.001 0.000 0.977 55 G CA 0.098 45.199 45.100 0.001 0.000 0.641 55 G HN -0.046 8.220 8.290 0.003 0.026 0.533 56 K N 1.639 122.038 120.400 -0.002 0.000 2.265 56 K HA 0.210 4.527 4.320 -0.006 0.000 0.267 56 K C -0.641 175.955 176.600 -0.007 0.000 0.994 56 K CA -1.892 54.392 56.287 -0.005 0.000 0.860 56 K CB 0.911 33.407 32.500 -0.007 0.000 1.099 56 K HN -0.235 7.839 8.250 -0.001 0.176 0.448 57 K N 5.809 126.204 120.400 -0.009 0.000 2.363 57 K HA 0.055 4.518 4.320 -0.007 -0.148 0.289 57 K C -0.357 176.228 176.600 -0.024 0.000 1.063 57 K CA -0.256 56.024 56.287 -0.012 0.000 0.967 57 K CB -0.982 31.512 32.500 -0.010 0.000 0.987 57 K HN 0.412 8.657 8.250 -0.008 0.000 0.473 58 V N 6.023 125.917 119.914 -0.033 0.000 2.733 58 V HA 0.188 4.274 4.120 -0.056 0.000 0.306 58 V C -1.164 174.872 176.094 -0.097 0.000 1.084 58 V CA -1.395 60.872 62.300 -0.055 0.000 0.905 58 V CB 3.875 35.671 31.823 -0.045 0.000 1.010 58 V HN 0.950 9.126 8.190 -0.023 0.000 0.424 59 M N 3.564 123.079 119.600 -0.140 0.000 2.114 59 M HA 0.315 4.750 4.480 -0.269 -0.117 0.293 59 M C 0.192 176.249 176.300 -0.404 0.000 1.201 59 M CA 0.442 55.590 55.300 -0.254 0.000 1.107 59 M CB 1.738 34.212 32.600 -0.211 0.000 1.405 59 M HN 0.282 8.505 8.290 -0.113 0.000 0.486 60 G N -2.400 105.922 108.800 -0.797 0.000 2.695 60 G HA2 0.485 4.134 3.960 -0.517 0.000 0.290 60 G HA3 0.485 3.560 3.960 -1.474 0.000 0.290 60 G C -3.472 170.826 174.900 -1.005 0.000 1.410 60 G CA -0.350 44.135 45.100 -1.024 0.000 0.844 60 G HN 0.432 8.202 8.290 -0.867 0.000 0.478 61 M N -0.374 118.973 119.600 -0.422 0.000 2.470 61 M HA 0.710 5.372 4.480 0.048 -0.152 0.285 61 M C -2.035 174.305 176.300 0.066 0.000 1.213 61 M CA -0.696 54.570 55.300 -0.056 0.000 0.901 61 M CB 3.953 36.539 32.600 -0.024 0.000 1.718 61 M HN 0.051 8.177 8.290 -0.274 0.000 0.469 62 R N 1.169 121.695 120.500 0.043 0.000 2.707 62 R HA 0.648 4.918 4.340 -0.117 0.000 0.272 62 R C -2.705 173.464 176.300 -0.219 0.000 1.011 62 R CA -3.199 52.860 56.100 -0.068 0.000 0.893 62 R CB 3.816 34.139 30.300 0.038 0.000 1.233 62 R HN 0.410 8.721 8.270 0.067 0.000 0.464 63 P HA 0.494 5.196 4.420 0.206 -0.159 0.277 63 P C -1.268 176.042 177.300 0.017 0.000 1.240 63 P CA -0.524 62.589 63.100 0.022 0.000 0.798 63 P CB 0.818 32.569 31.700 0.085 0.000 0.979 64 V N -2.487 117.454 119.914 0.044 0.000 3.078 64 V HA 0.449 4.545 4.120 -0.040 0.000 0.311 64 V C -1.457 174.623 176.094 -0.024 0.000 1.138 64 V CA -4.182 58.108 62.300 -0.015 0.000 1.007 64 V CB 1.646 33.471 31.823 0.004 0.000 1.045 64 V HN 0.331 8.577 8.190 0.094 0.000 0.432 65 P HA 0.135 4.609 4.420 0.090 0.000 0.226 65 P C -1.703 175.694 177.300 0.162 0.000 1.161 65 P CA 0.919 64.040 63.100 0.035 0.000 0.804 65 P CB 0.695 32.435 31.700 0.066 0.000 0.829 66 F N -8.069 111.880 119.950 -0.001 0.000 2.829 66 F HA 0.259 4.882 4.527 -0.002 -0.098 0.319 66 F C -2.631 173.108 175.800 -0.100 0.000 1.153 66 F CA -1.443 56.542 58.000 -0.026 0.000 0.912 66 F CB 1.052 40.041 39.000 -0.019 0.000 1.292 66 F HN -0.811 7.198 8.300 -0.486 0.000 0.447 67 L N -1.384 119.888 121.223 0.082 0.000 2.330 67 L HA 0.467 4.655 4.340 -0.253 0.000 0.271 67 L C -1.463 175.489 176.870 0.137 0.000 1.013 67 L CA -1.053 53.746 54.840 -0.067 0.000 0.816 67 L CB 3.359 45.292 42.059 -0.209 0.000 1.287 67 L HN 0.713 8.961 8.230 0.214 0.111 0.435 68 E N 2.073 122.295 120.200 0.036 0.000 2.207 68 E HA 0.443 4.902 4.350 -0.001 -0.110 0.270 68 E C -1.299 175.251 176.600 -0.082 0.000 0.927 68 E CA -1.440 54.967 56.400 0.012 0.000 0.799 68 E CB 2.347 32.086 29.700 0.065 0.000 1.172 68 E HN 0.115 8.422 8.360 -0.089 0.000 0.404 69 V N 4.694 124.537 119.914 -0.118 0.000 2.525 69 V HA 0.498 4.570 4.120 -0.080 0.000 0.299 69 V C -2.486 173.555 176.094 -0.089 0.000 1.034 69 V CA -3.243 58.993 62.300 -0.107 0.000 0.863 69 V CB 3.864 35.606 31.823 -0.134 0.000 0.999 69 V HN 1.026 9.028 8.190 -0.144 0.101 0.423 70 P HA 0.247 4.638 4.420 -0.048 0.000 0.274 70 P C -2.090 175.186 177.300 -0.041 0.000 1.237 70 P CA -2.233 60.840 63.100 -0.044 0.000 0.793 70 P CB -0.937 30.746 31.700 -0.029 0.000 0.977 71 P HA -0.252 4.195 4.420 -0.028 -0.043 0.268 71 P C -0.493 176.796 177.300 -0.017 0.000 1.204 71 P CA 0.771 63.856 63.100 -0.025 0.000 0.768 71 P CB 0.049 31.736 31.700 -0.021 0.000 0.842 72 K N -5.146 115.247 120.400 -0.012 0.000 3.529 72 K HA -0.393 4.015 4.320 -0.005 -0.092 0.313 72 K C -0.296 176.299 176.600 -0.008 0.000 1.316 72 K CA 1.408 57.690 56.287 -0.009 0.000 0.988 72 K CB -2.622 29.873 32.500 -0.009 0.000 1.252 72 K HN 0.086 8.330 8.250 -0.011 0.000 0.438 73 G N -0.410 108.384 108.800 -0.011 0.000 2.557 73 G HA2 0.112 4.070 3.960 -0.005 0.000 0.302 73 G HA3 0.112 4.065 3.960 -0.013 0.000 0.302 73 G C -2.457 172.440 174.900 -0.004 0.000 1.311 73 G CA -1.236 43.859 45.100 -0.009 0.000 1.030 73 G HN -0.427 7.725 8.290 -0.017 0.128 0.509 74 R N -1.555 118.946 120.500 0.001 0.000 2.707 74 R HA 0.719 5.167 4.340 0.002 -0.106 0.272 74 R C -2.362 173.942 176.300 0.006 0.000 1.011 74 R CA -1.395 54.711 56.100 0.011 0.000 0.893 74 R CB 3.325 33.647 30.300 0.036 0.000 1.233 74 R HN -0.253 8.018 8.270 0.001 0.000 0.464 75 V N 0.769 120.684 119.914 0.002 0.000 2.733 75 V HA 0.350 4.474 4.120 0.008 0.000 0.306 75 V C -1.614 174.487 176.094 0.012 0.000 1.084 75 V CA -1.620 60.676 62.300 -0.006 0.000 0.905 75 V CB 4.644 36.435 31.823 -0.053 0.000 1.010 75 V HN 0.867 9.061 8.190 0.007 0.000 0.424 76 E N 4.639 124.859 120.200 0.033 0.000 2.204 76 E HA 0.339 4.848 4.350 0.064 -0.120 0.276 76 E C -0.187 176.447 176.600 0.056 0.000 0.974 76 E CA -1.910 54.523 56.400 0.056 0.000 0.815 76 E CB 0.991 30.736 29.700 0.074 0.000 1.119 76 E HN 0.213 8.595 8.360 0.037 0.000 0.393 77 L N 3.561 124.823 121.223 0.065 0.000 2.410 77 L HA -0.013 4.488 4.340 0.154 -0.068 0.273 77 L C -0.274 176.669 176.870 0.121 0.000 1.152 77 L CA 1.337 56.243 54.840 0.110 0.000 0.855 77 L CB -0.274 41.820 42.059 0.058 0.000 1.129 77 L HN 0.789 8.959 8.230 0.071 0.103 0.463 78 K N 2.608 123.086 120.400 0.130 0.000 2.482 78 K HA 0.538 4.703 4.320 -0.258 0.000 0.257 78 K C -1.563 174.789 176.600 -0.414 0.000 0.969 78 K CA -2.942 53.274 56.287 -0.118 0.000 0.842 78 K CB 0.700 33.182 32.500 -0.030 0.000 1.359 78 K HN 0.563 8.947 8.250 0.223 0.000 0.441 79 P HA -0.140 3.151 4.420 -1.882 0.000 0.216 79 P C 0.414 177.506 177.300 -0.346 0.000 1.150 79 P CA 2.101 64.582 63.100 -1.031 0.000 0.837 79 P CB 0.173 31.519 31.700 -0.590 0.000 0.786 80 G N -3.484 105.209 108.800 -0.178 0.000 3.124 80 G HA2 -0.050 3.862 3.960 -0.080 0.000 0.212 80 G HA3 -0.050 3.880 3.960 -0.049 0.000 0.212 80 G C -0.932 173.947 174.900 -0.035 0.000 1.181 80 G CA -0.750 44.303 45.100 -0.077 0.000 0.803 80 G HN -0.081 8.108 8.290 -0.168 0.000 0.529 81 G N -1.840 106.958 108.800 -0.005 0.000 3.078 81 G HA2 0.173 4.315 3.960 -0.046 0.000 0.131 81 G HA3 0.173 4.141 3.960 0.013 0.000 0.131 81 G C -2.210 172.770 174.900 0.133 0.000 1.219 81 G CA 0.199 45.304 45.100 0.008 0.000 1.319 81 G HN -0.571 7.610 8.290 -0.025 0.094 0.653 82 Y N 2.833 123.222 120.300 0.148 0.000 2.411 82 Y HA 0.320 5.072 4.550 0.070 -0.160 0.333 82 Y C -0.185 175.803 175.900 0.146 0.000 1.186 82 Y CA 1.511 59.663 58.100 0.085 0.000 1.381 82 Y CB 0.581 39.015 38.460 -0.044 0.000 1.273 82 Y HN 0.032 8.474 8.280 0.269 0.000 0.546 83 H N -2.828 116.285 119.070 0.070 0.000 3.068 83 H HA 0.450 5.027 4.556 -0.123 -0.095 0.342 83 H C -1.954 173.186 175.328 -0.313 0.000 1.284 83 H CA -1.663 54.330 56.048 -0.091 0.000 1.181 83 H CB 2.614 32.385 29.762 0.016 0.000 1.898 83 H HN 0.933 8.987 8.280 -0.202 0.105 0.540 84 F N -0.584 119.285 119.950 -0.136 0.000 2.429 84 F HA 0.339 4.855 4.527 -0.284 -0.159 0.348 84 F C -0.349 175.327 175.800 -0.206 0.000 1.109 84 F CA -0.001 57.869 58.000 -0.216 0.000 1.232 84 F CB 1.337 40.250 39.000 -0.144 0.000 1.157 84 F HN 0.114 8.367 8.300 -0.078 0.000 0.564 85 M N 2.698 122.185 119.600 -0.189 0.000 2.129 85 M HA 0.276 4.877 4.480 0.002 -0.121 0.348 85 M C -1.766 174.498 176.300 -0.060 0.000 1.116 85 M CA -1.225 53.987 55.300 -0.147 0.000 1.022 85 M CB 1.591 33.950 32.600 -0.400 0.000 1.599 85 M HN 0.982 8.984 8.290 -0.292 0.112 0.449 86 L N 6.328 127.537 121.223 -0.023 0.000 2.289 86 L HA 0.369 4.808 4.340 -0.038 -0.123 0.285 86 L C -1.539 175.322 176.870 -0.016 0.000 1.049 86 L CA -0.335 54.488 54.840 -0.029 0.000 0.804 86 L CB 0.916 42.953 42.059 -0.036 0.000 1.195 86 L HN 0.728 8.827 8.230 -0.011 0.125 0.428 87 L N 2.123 123.337 121.223 -0.015 0.000 2.386 87 L HA 0.454 4.795 4.340 0.001 0.000 0.271 87 L C -0.016 176.848 176.870 -0.010 0.000 0.993 87 L CA -0.726 54.112 54.840 -0.003 0.000 0.819 87 L CB 3.457 45.523 42.059 0.012 0.000 1.294 87 L HN 0.714 8.828 8.230 -0.023 0.102 0.414 88 G N 0.541 109.335 108.800 -0.009 0.000 2.291 88 G HA2 -0.406 3.548 3.960 -0.010 0.000 0.271 88 G HA3 -0.406 3.548 3.960 -0.011 0.000 0.271 88 G C -0.072 174.816 174.900 -0.020 0.000 1.099 88 G CA -0.129 44.964 45.100 -0.012 0.000 0.919 88 G HN 0.594 8.881 8.290 -0.006 0.000 0.496 89 L N -1.788 119.420 121.223 -0.025 0.000 2.503 89 L HA -0.237 4.306 4.340 -0.033 -0.223 0.287 89 L C 0.590 177.442 176.870 -0.031 0.000 1.252 89 L CA 1.107 55.928 54.840 -0.032 0.000 0.835 89 L CB -0.164 41.871 42.059 -0.041 0.000 1.099 89 L HN -0.708 7.508 8.230 -0.023 0.000 0.516 90 K N 0.338 120.718 120.400 -0.032 0.000 2.424 90 K HA 0.119 4.424 4.320 -0.026 0.000 0.198 90 K C 0.176 176.759 176.600 -0.029 0.000 1.190 90 K CA -0.239 56.031 56.287 -0.028 0.000 0.935 90 K CB 1.302 33.786 32.500 -0.026 0.000 1.087 90 K HN -0.136 8.006 8.250 -0.034 0.087 0.524 91 R N 0.993 121.473 120.500 -0.033 0.000 2.428 91 R HA 0.396 4.717 4.340 -0.032 0.000 0.294 91 R C -2.053 174.214 176.300 -0.055 0.000 1.000 91 R CA -3.324 52.754 56.100 -0.036 0.000 0.960 91 R CB -0.348 29.935 30.300 -0.029 0.000 1.076 91 R HN -0.401 7.849 8.270 -0.035 0.000 0.475 92 P HA -0.054 4.506 4.420 -0.125 -0.215 0.276 92 P C -1.442 175.782 177.300 -0.127 0.000 1.264 92 P CA -0.511 62.523 63.100 -0.111 0.000 0.769 92 P CB 0.626 32.264 31.700 -0.104 0.000 0.840 93 L N 5.332 126.455 121.223 -0.167 0.000 2.407 93 L HA 0.054 4.363 4.340 -0.051 0.000 0.282 93 L C 0.061 176.804 176.870 -0.212 0.000 1.110 93 L CA -0.193 54.571 54.840 -0.126 0.000 0.863 93 L CB -1.725 40.284 42.059 -0.083 0.000 1.207 93 L HN 0.586 8.702 8.230 -0.191 0.000 0.454 94 K N 5.904 126.288 120.400 -0.027 0.000 2.177 94 K HA 0.232 4.663 4.320 0.185 0.000 0.238 94 K C -1.017 175.783 176.600 0.334 0.000 1.015 94 K CA -1.689 54.698 56.287 0.167 0.000 0.922 94 K CB 2.004 34.579 32.500 0.125 0.000 1.127 94 K HN 0.548 9.171 8.250 0.005 -0.370 0.469 95 A N -0.389 122.664 122.820 0.388 0.000 2.366 95 A HA -0.100 4.480 4.320 0.210 -0.134 0.272 95 A C 1.175 178.823 177.584 0.107 0.000 1.135 95 A CA 0.216 52.371 52.037 0.196 0.000 0.804 95 A CB -0.500 18.528 19.000 0.047 0.000 1.064 95 A HN 0.117 8.500 8.150 0.388 0.000 0.499 96 G N 3.803 112.649 108.800 0.077 0.000 2.132 96 G HA2 -0.440 3.541 3.960 0.035 0.000 0.234 96 G HA3 -0.440 3.542 3.960 0.035 0.000 0.234 96 G C -0.662 174.270 174.900 0.053 0.000 0.989 96 G CA -0.099 45.030 45.100 0.048 0.000 0.676 96 G HN 0.419 8.761 8.290 0.086 0.000 0.522 97 E N -0.114 120.128 120.200 0.070 0.000 2.602 97 E HA 0.142 4.518 4.350 0.043 0.000 0.255 97 E C -1.268 175.368 176.600 0.060 0.000 1.268 97 E CA -1.021 55.413 56.400 0.056 0.000 1.007 97 E CB 1.538 31.270 29.700 0.053 0.000 1.208 97 E HN -0.330 8.086 8.360 0.093 0.000 0.584 98 E N -1.855 118.374 120.200 0.048 0.000 2.340 98 E HA 0.608 5.150 4.350 0.065 -0.154 0.273 98 E C -1.711 174.911 176.600 0.036 0.000 0.891 98 E CA -0.993 55.437 56.400 0.049 0.000 0.757 98 E CB 3.512 33.235 29.700 0.038 0.000 1.231 98 E HN 0.131 8.514 8.360 0.039 0.000 0.439 99 V N 0.534 120.469 119.914 0.036 0.000 3.012 99 V HA 0.412 4.536 4.120 0.007 0.000 0.307 99 V C -2.055 174.044 176.094 0.009 0.000 1.166 99 V CA -2.015 60.295 62.300 0.017 0.000 0.974 99 V CB 4.517 36.349 31.823 0.016 0.000 1.040 99 V HN 1.057 9.277 8.190 0.050 0.000 0.428 100 E N 2.938 123.131 120.200 -0.011 0.000 2.221 100 E HA 0.661 5.120 4.350 -0.013 -0.117 0.268 100 E C -2.092 174.475 176.600 -0.055 0.000 0.933 100 E CA -1.857 54.529 56.400 -0.024 0.000 0.809 100 E CB 2.920 32.605 29.700 -0.025 0.000 1.190 100 E HN 0.336 8.686 8.360 -0.017 0.000 0.406 101 L N 1.216 122.396 121.223 -0.072 0.000 2.381 101 L HA 0.586 5.005 4.340 -0.147 -0.167 0.268 101 L C -1.516 175.275 176.870 -0.133 0.000 0.997 101 L CA -0.923 53.838 54.840 -0.131 0.000 0.818 101 L CB 4.279 46.236 42.059 -0.171 0.000 1.310 101 L HN 0.713 8.911 8.230 -0.052 0.000 0.416 102 D N 2.818 123.120 120.400 -0.162 0.000 2.264 102 D HA 0.166 4.711 4.640 -0.159 0.000 0.250 102 D C -1.233 174.944 176.300 -0.205 0.000 1.113 102 D CA 0.027 53.925 54.000 -0.169 0.000 0.871 102 D CB 1.000 41.711 40.800 -0.148 0.000 1.167 102 D HN 0.131 8.273 8.370 -0.182 0.119 0.447 103 L N 3.255 124.354 121.223 -0.206 0.000 2.264 103 L HA 0.209 4.510 4.340 -0.065 0.000 0.287 103 L C -0.461 176.307 176.870 -0.169 0.000 1.039 103 L CA -1.115 53.655 54.840 -0.117 0.000 0.829 103 L CB -0.111 41.946 42.059 -0.002 0.000 1.211 103 L HN 0.655 8.618 8.230 -0.252 0.115 0.427 104 L N 4.102 125.335 121.223 0.016 0.000 2.385 104 L HA 0.030 4.341 4.340 -0.047 0.000 0.281 104 L C -1.211 175.835 176.870 0.294 0.000 1.106 104 L CA 0.130 55.005 54.840 0.058 0.000 0.856 104 L CB -0.658 41.431 42.059 0.049 0.000 1.186 104 L HN 0.695 8.844 8.230 0.043 0.106 0.453 105 F N 3.974 123.934 119.950 0.017 0.000 2.450 105 F HA 0.697 5.451 4.527 0.024 -0.213 0.332 105 F C -0.053 175.739 175.800 -0.013 0.000 1.093 105 F CA -4.062 53.944 58.000 0.010 0.000 1.003 105 F CB 2.451 41.455 39.000 0.006 0.000 1.151 105 F HN 0.214 8.582 8.300 0.114 0.000 0.474 106 A N 2.640 125.533 122.820 0.122 0.000 2.524 106 A HA -0.126 4.207 4.320 0.022 0.000 0.250 106 A C 0.169 177.766 177.584 0.021 0.000 1.078 106 A CA 0.808 52.854 52.037 0.016 0.000 0.761 106 A CB -0.422 18.517 19.000 -0.102 0.000 1.012 106 A HN 0.904 8.990 8.150 0.075 0.108 0.500 107 G N 1.915 110.723 108.800 0.013 0.000 2.689 107 G HA2 -0.270 3.690 3.960 0.001 0.000 0.273 107 G HA3 -0.270 3.687 3.960 -0.004 0.000 0.273 107 G C 0.017 174.931 174.900 0.023 0.000 1.062 107 G CA -0.572 44.532 45.100 0.007 0.000 1.279 107 G HN 0.476 8.773 8.290 0.012 0.000 0.547 108 G N 0.383 109.196 108.800 0.022 0.000 2.147 108 G HA2 -0.390 3.574 3.960 0.007 0.000 0.244 108 G HA3 -0.390 3.577 3.960 0.012 0.000 0.244 108 G C -0.859 174.053 174.900 0.020 0.000 1.005 108 G CA -0.130 44.979 45.100 0.015 0.000 0.713 108 G HN 0.158 8.459 8.290 0.018 0.000 0.515 109 K N -0.540 119.884 120.400 0.040 0.000 2.426 109 K HA 0.425 4.748 4.320 0.004 0.000 0.251 109 K C -1.870 174.698 176.600 -0.053 0.000 0.941 109 K CA -1.003 55.305 56.287 0.035 0.000 0.808 109 K CB 3.360 35.958 32.500 0.164 0.000 1.265 109 K HN -0.694 7.590 8.250 0.056 0.000 0.432 110 V N -0.298 119.499 119.914 -0.194 0.000 3.012 110 V HA 0.617 4.597 4.120 -0.535 -0.181 0.307 110 V C -1.228 174.553 176.094 -0.522 0.000 1.166 110 V CA -1.091 60.978 62.300 -0.386 0.000 0.974 110 V CB 3.615 35.308 31.823 -0.218 0.000 1.040 110 V HN 0.142 8.240 8.190 -0.153 0.000 0.428 111 L N 6.368 127.131 121.223 -0.766 0.000 2.372 111 L HA 0.450 4.609 4.340 -0.302 0.000 0.273 111 L C -1.939 174.756 176.870 -0.291 0.000 0.989 111 L CA -0.993 53.556 54.840 -0.485 0.000 0.841 111 L CB 3.387 45.107 42.059 -0.565 0.000 1.225 111 L HN 0.459 8.130 8.230 -0.932 0.000 0.414 112 K N 7.475 127.772 120.400 -0.170 0.000 2.276 112 K HA 0.205 4.605 4.320 -0.128 -0.157 0.283 112 K C -1.191 175.372 176.600 -0.061 0.000 1.044 112 K CA -0.009 56.211 56.287 -0.111 0.000 0.944 112 K CB 0.771 33.218 32.500 -0.088 0.000 1.012 112 K HN 0.296 8.457 8.250 -0.148 0.000 0.472 113 V N 4.580 124.471 119.914 -0.039 0.000 3.074 113 V HA 0.361 4.489 4.120 0.014 0.000 0.314 113 V C -2.420 173.677 176.094 0.005 0.000 1.117 113 V CA -1.911 60.391 62.300 0.004 0.000 1.014 113 V CB 4.624 36.471 31.823 0.039 0.000 1.057 113 V HN 0.908 9.064 8.190 -0.058 0.000 0.438 114 V N 0.804 120.734 119.914 0.026 0.000 2.709 114 V HA 0.547 4.819 4.120 0.019 -0.141 0.308 114 V C -1.317 174.808 176.094 0.052 0.000 1.062 114 V CA -1.065 61.253 62.300 0.029 0.000 0.901 114 V CB 2.274 34.111 31.823 0.024 0.000 1.003 114 V HN 0.202 8.416 8.190 0.041 0.000 0.425 115 L N -1.052 120.208 121.223 0.060 0.000 2.582 115 L HA 0.699 5.095 4.340 0.092 0.000 0.257 115 L C -3.280 173.652 176.870 0.103 0.000 0.974 115 L CA -2.787 52.109 54.840 0.093 0.000 0.851 115 L CB 1.909 44.037 42.059 0.115 0.000 1.424 115 L HN 0.793 9.052 8.230 0.048 0.000 0.412 116 P HA 0.170 4.791 4.420 0.094 -0.145 0.272 116 P C -0.703 176.707 177.300 0.184 0.000 1.240 116 P CA -0.695 62.482 63.100 0.129 0.000 0.791 116 P CB 0.759 32.525 31.700 0.110 0.000 0.978 117 V N -0.921 119.089 119.914 0.161 0.000 2.370 117 V HA 0.266 4.718 4.120 0.268 -0.172 0.279 117 V C -0.636 175.578 176.094 0.201 0.000 1.029 117 V CA -0.649 61.776 62.300 0.209 0.000 0.870 117 V CB 0.696 32.617 31.823 0.164 0.000 0.984 117 V HN 0.625 8.774 8.190 0.119 0.113 0.451 118 E N 7.734 128.088 120.200 0.257 0.000 2.256 118 E HA 0.322 4.682 4.350 0.017 0.000 0.267 118 E C -1.011 175.682 176.600 0.154 0.000 0.892 118 E CA -1.976 54.458 56.400 0.056 0.000 0.775 118 E CB 3.577 33.060 29.700 -0.361 0.000 1.207 118 E HN 0.280 8.911 8.360 0.452 0.000 0.420 119 A N 4.818 127.639 122.820 0.002 0.000 3.074 119 A HA 0.068 4.450 4.320 0.102 0.000 0.251 119 A C -1.000 176.533 177.584 -0.084 0.000 1.695 119 A CA 0.120 52.104 52.037 -0.088 0.000 1.343 119 A CB -1.039 17.655 19.000 -0.510 0.000 1.078 119 A HN 0.548 8.650 8.150 -0.081 0.000 0.644 120 R N 0.000 120.511 120.500 0.019 0.000 2.786 120 R HA 0.000 4.315 4.340 -0.042 0.000 0.208 120 R CA 0.000 56.104 56.100 0.007 0.000 0.921 120 R CB 0.000 30.050 30.300 -0.416 0.000 0.687 120 R HN 0.000 8.292 8.270 0.169 0.079 0.535