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 2kut_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDLPITLSKE TPFEGEEITV SARVTNRGAA EAHNVPVAVY LGNPAQGGVE DATA SEQUENCE IGRDTISRIP VGGTGLARVQ WKATRKLAGR AANPGVPVYA VVDPDNRVAE DATA SEQUENCE SDKANNVFSR IVKVLEHHHH HH 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 4.464 4.480 -0.026 0.000 0.227 1 M C 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 D N 2.515 122.889 120.400 -0.044 0.000 3.508 2 D HA -0.245 4.364 4.640 -0.051 0.000 0.232 2 D C -0.742 175.510 176.300 -0.081 0.000 1.131 2 D CA 0.700 54.666 54.000 -0.056 0.000 1.040 2 D CB 0.177 40.945 40.800 -0.053 0.000 0.879 2 D HN 0.144 8.492 8.370 -0.037 0.000 0.407 3 L N 2.650 123.823 121.223 -0.082 0.000 2.482 3 L HA 0.005 4.276 4.340 -0.115 0.000 0.273 3 L C -0.114 176.650 176.870 -0.177 0.000 1.228 3 L CA -0.715 54.057 54.840 -0.113 0.000 0.827 3 L CB -0.033 41.977 42.059 -0.080 0.000 1.099 3 L HN -0.035 8.156 8.230 -0.065 0.000 0.494 4 P HA -0.178 3.989 4.420 -0.423 0.000 0.218 4 P C -0.847 176.297 177.300 -0.261 0.000 1.146 4 P CA 1.896 64.721 63.100 -0.458 0.000 0.813 4 P CB 0.175 31.211 31.700 -1.107 0.000 0.778 5 I N -4.877 115.594 120.570 -0.165 0.000 2.406 5 I HA 0.575 4.898 4.170 -0.080 -0.202 0.290 5 I C -1.234 174.843 176.117 -0.067 0.000 0.999 5 I CA -1.495 59.751 61.300 -0.089 0.000 1.124 5 I CB 3.277 41.241 38.000 -0.059 0.000 1.289 5 I HN -0.690 7.386 8.210 -0.162 0.037 0.441 6 T N 4.539 119.064 114.554 -0.049 0.000 2.881 6 T HA 0.416 4.746 4.350 -0.034 0.000 0.291 6 T C -0.886 173.806 174.700 -0.014 0.000 0.990 6 T CA -1.310 60.770 62.100 -0.033 0.000 0.976 6 T CB 1.381 70.228 68.868 -0.035 0.000 0.970 6 T HN -0.070 8.143 8.240 -0.046 0.000 0.438 7 L N 5.847 127.067 121.223 -0.006 0.000 2.334 7 L HA 0.483 5.072 4.340 0.022 -0.236 0.275 7 L C 1.104 177.982 176.870 0.013 0.000 1.036 7 L CA -1.406 53.442 54.840 0.013 0.000 0.807 7 L CB 1.759 43.830 42.059 0.021 0.000 1.231 7 L HN 0.445 8.667 8.230 -0.012 0.000 0.438 8 S N 1.974 117.687 115.700 0.022 0.000 2.942 8 S HA -0.038 4.440 4.470 0.014 0.000 0.244 8 S C 0.371 174.985 174.600 0.024 0.000 1.011 8 S CA 0.038 58.250 58.200 0.020 0.000 1.102 8 S CB -0.428 62.786 63.200 0.022 0.000 0.812 8 S HN 0.687 9.015 8.310 0.031 0.000 0.486 9 K N 2.996 123.408 120.400 0.021 0.000 3.358 9 K HA -0.066 4.273 4.320 0.031 0.000 0.297 9 K C -0.007 176.603 176.600 0.018 0.000 1.064 9 K CA 0.140 56.439 56.287 0.021 0.000 1.144 9 K CB -1.548 30.958 32.500 0.010 0.000 1.289 9 K HN -0.590 7.526 8.250 0.017 0.144 0.372 10 E N -0.525 119.692 120.200 0.028 0.000 2.077 10 E HA -0.225 4.135 4.350 0.017 0.000 0.193 10 E C 0.822 177.449 176.600 0.045 0.000 0.989 10 E CA 2.206 58.623 56.400 0.029 0.000 0.800 10 E CB 0.363 30.081 29.700 0.031 0.000 0.746 10 E HN 0.176 8.433 8.360 0.030 0.121 0.452 11 T N -3.137 111.466 114.554 0.083 0.000 3.154 11 T HA 0.276 4.697 4.350 0.118 0.000 0.381 11 T C -2.066 172.711 174.700 0.128 0.000 1.368 11 T CA -3.422 58.773 62.100 0.158 0.000 1.155 11 T CB 0.433 69.462 68.868 0.268 0.000 1.120 11 T HN -0.487 7.793 8.240 0.083 0.009 0.570 12 P HA -0.110 4.249 4.420 -0.102 0.000 0.255 12 P C -1.703 175.272 177.300 -0.542 0.000 1.173 12 P CA 1.045 64.007 63.100 -0.230 0.000 0.780 12 P CB 0.269 31.806 31.700 -0.272 0.000 0.758 13 F N 0.757 120.700 119.950 -0.013 0.000 3.055 13 F HA 0.093 4.608 4.527 -0.019 0.000 0.358 13 F C -0.979 174.803 175.800 -0.029 0.000 1.262 13 F CA -1.324 56.663 58.000 -0.021 0.000 1.172 13 F CB 2.377 41.361 39.000 -0.027 0.000 1.503 13 F HN -0.676 7.646 8.300 0.037 0.000 0.621 14 E N 5.194 125.468 120.200 0.122 0.000 2.442 14 E HA -0.262 4.104 4.350 0.026 0.000 0.262 14 E C 1.174 177.805 176.600 0.050 0.000 1.004 14 E CA 1.548 57.983 56.400 0.059 0.000 0.928 14 E CB 0.475 30.203 29.700 0.047 0.000 0.937 14 E HN 0.492 8.909 8.360 0.095 0.000 0.446 15 G N 3.655 112.443 108.800 -0.019 0.000 2.136 15 G HA2 -0.396 3.705 3.960 -0.103 0.000 0.242 15 G HA3 -0.396 3.547 3.960 -0.029 0.000 0.242 15 G C -1.340 173.522 174.900 -0.064 0.000 0.989 15 G CA -0.052 45.014 45.100 -0.055 0.000 0.682 15 G HN 0.312 8.573 8.290 -0.048 0.000 0.522 16 E N 0.028 120.198 120.200 -0.050 0.000 2.191 16 E HA 0.195 4.516 4.350 -0.048 0.000 0.274 16 E C -0.984 175.560 176.600 -0.093 0.000 0.948 16 E CA -1.707 54.669 56.400 -0.040 0.000 0.802 16 E CB 2.261 31.984 29.700 0.038 0.000 1.137 16 E HN -0.576 7.720 8.360 -0.038 0.041 0.397 17 E N 6.311 126.460 120.200 -0.084 0.000 2.316 17 E HA 0.069 4.471 4.350 -0.168 -0.152 0.275 17 E C -0.310 176.271 176.600 -0.032 0.000 1.029 17 E CA 0.145 56.490 56.400 -0.092 0.000 0.871 17 E CB 0.522 30.183 29.700 -0.065 0.000 1.022 17 E HN 0.278 8.600 8.360 -0.064 0.000 0.418 18 I N 1.786 122.352 120.570 -0.006 0.000 2.530 18 I HA 0.544 4.735 4.170 0.034 0.000 0.297 18 I C -1.415 174.751 176.117 0.082 0.000 1.011 18 I CA -1.579 59.750 61.300 0.048 0.000 1.107 18 I CB 2.854 40.900 38.000 0.076 0.000 1.285 18 I HN 0.239 8.430 8.210 -0.032 0.000 0.436 19 T N 7.504 122.095 114.554 0.062 0.000 2.723 19 T HA 0.250 4.784 4.350 0.072 -0.140 0.297 19 T C -0.464 174.273 174.700 0.061 0.000 0.925 19 T CA 0.806 62.942 62.100 0.060 0.000 1.030 19 T CB 0.016 68.906 68.868 0.036 0.000 0.905 19 T HN 0.401 8.669 8.240 0.046 0.000 0.502 20 V N 9.384 129.344 119.914 0.077 0.000 2.364 20 V HA 0.147 4.290 4.120 0.039 0.000 0.272 20 V C -1.286 174.822 176.094 0.024 0.000 1.036 20 V CA -0.378 61.953 62.300 0.051 0.000 0.880 20 V CB 0.179 32.037 31.823 0.058 0.000 0.991 20 V HN 0.509 8.670 8.190 0.099 0.089 0.460 21 S N 6.678 122.381 115.700 0.006 0.000 2.532 21 S HA 0.280 4.752 4.470 0.003 0.000 0.299 21 S C -1.649 172.940 174.600 -0.019 0.000 1.105 21 S CA -1.311 56.887 58.200 -0.004 0.000 1.018 21 S CB 2.490 65.686 63.200 -0.007 0.000 1.021 21 S HN -0.007 8.304 8.310 0.001 0.000 0.483 22 A N 3.566 126.378 122.820 -0.013 0.000 2.318 22 A HA 0.606 5.043 4.320 -0.038 -0.139 0.317 22 A C -0.502 177.066 177.584 -0.026 0.000 1.159 22 A CA -1.430 50.598 52.037 -0.015 0.000 0.799 22 A CB 2.209 21.225 19.000 0.026 0.000 1.194 22 A HN 0.367 8.514 8.150 -0.004 0.000 0.479 23 R N 4.371 124.825 120.500 -0.076 0.000 2.248 23 R HA 0.277 4.754 4.340 -0.050 -0.166 0.328 23 R C -0.396 175.879 176.300 -0.042 0.000 1.067 23 R CA -0.633 55.420 56.100 -0.079 0.000 0.924 23 R CB 0.321 30.539 30.300 -0.136 0.000 1.013 23 R HN -0.192 8.002 8.270 -0.125 0.000 0.454 24 V N 7.508 127.421 119.914 -0.003 0.000 2.407 24 V HA 0.135 4.303 4.120 0.079 0.000 0.278 24 V C -0.705 175.400 176.094 0.020 0.000 1.037 24 V CA -0.637 61.684 62.300 0.035 0.000 0.900 24 V CB 1.381 33.223 31.823 0.033 0.000 0.983 24 V HN 0.085 8.269 8.190 -0.010 0.000 0.459 25 T N 9.322 123.902 114.554 0.044 0.000 2.767 25 T HA 0.172 4.526 4.350 0.007 0.000 0.288 25 T C -0.803 173.912 174.700 0.025 0.000 0.963 25 T CA 0.093 62.210 62.100 0.028 0.000 1.019 25 T CB 0.780 69.676 68.868 0.047 0.000 0.923 25 T HN 0.409 8.701 8.240 0.085 0.000 0.468 26 N N 7.668 126.371 118.700 0.005 0.000 2.402 26 N HA 0.018 4.758 4.740 0.001 0.000 0.252 26 N C -0.947 174.567 175.510 0.006 0.000 1.118 26 N CA -0.184 52.865 53.050 -0.002 0.000 0.945 26 N CB 0.535 39.008 38.487 -0.023 0.000 1.147 26 N HN -0.119 8.259 8.380 -0.002 0.000 0.495 27 R N 4.820 125.327 120.500 0.013 0.000 2.603 27 R HA 0.171 4.520 4.340 0.015 0.000 0.225 27 R C 0.875 177.183 176.300 0.012 0.000 1.300 27 R CA -0.502 55.607 56.100 0.015 0.000 1.075 27 R CB 1.116 31.429 30.300 0.021 0.000 1.663 27 R HN -0.069 8.211 8.270 0.015 0.000 0.546 28 G N -0.636 108.172 108.800 0.013 0.000 2.669 28 G HA2 -0.297 3.671 3.960 0.013 0.000 0.250 28 G HA3 -0.297 3.672 3.960 0.014 0.000 0.250 28 G C -1.506 173.401 174.900 0.012 0.000 1.247 28 G CA 0.185 45.293 45.100 0.013 0.000 0.958 28 G HN 0.195 8.494 8.290 0.014 0.000 0.559 29 A N 1.472 124.300 122.820 0.013 0.000 2.431 29 A HA 0.052 4.379 4.320 0.011 0.000 0.221 29 A C -1.431 176.162 177.584 0.016 0.000 1.291 29 A CA 0.621 52.665 52.037 0.013 0.000 1.135 29 A CB 0.881 19.888 19.000 0.012 0.000 1.095 29 A HN 0.305 8.464 8.150 0.015 0.000 0.461 30 A N -0.305 122.527 122.820 0.020 0.000 2.556 30 A HA 0.250 4.587 4.320 0.028 0.000 0.294 30 A C -1.969 175.634 177.584 0.031 0.000 1.091 30 A CA -0.607 51.448 52.037 0.030 0.000 0.704 30 A CB 1.845 20.867 19.000 0.037 0.000 1.300 30 A HN -0.340 7.821 8.150 0.018 0.000 0.406 31 E N 0.534 120.762 120.200 0.046 0.000 2.498 31 E HA -0.230 4.103 4.350 -0.028 0.000 0.252 31 E C -0.704 175.916 176.600 0.034 0.000 1.025 31 E CA 0.181 56.596 56.400 0.025 0.000 0.938 31 E CB -0.562 29.196 29.700 0.096 0.000 0.947 31 E HN 0.050 8.444 8.360 0.057 0.000 0.478 32 A N 6.026 128.795 122.820 -0.085 0.000 2.304 32 A HA 0.315 4.675 4.320 0.067 0.000 0.301 32 A C -1.837 175.577 177.584 -0.282 0.000 1.132 32 A CA -0.197 51.806 52.037 -0.057 0.000 0.819 32 A CB 1.351 20.326 19.000 -0.042 0.000 1.094 32 A HN 0.210 8.292 8.150 -0.113 0.000 0.492 33 H N 0.578 119.655 119.070 0.011 0.000 2.946 33 H HA 0.084 4.647 4.556 0.011 0.000 0.365 33 H C -0.686 174.649 175.328 0.012 0.000 1.197 33 H CA -0.209 55.845 56.048 0.011 0.000 1.131 33 H CB 3.904 33.672 29.762 0.009 0.000 1.849 33 H HN 0.095 8.463 8.280 0.146 0.000 0.555 34 N N 0.146 118.927 118.700 0.135 0.000 2.641 34 N HA -0.338 4.442 4.740 0.067 0.000 0.267 34 N C -1.683 173.856 175.510 0.048 0.000 1.087 34 N CA 1.031 54.128 53.050 0.078 0.000 0.731 34 N CB -1.613 36.918 38.487 0.074 0.000 0.886 34 N HN 0.528 9.004 8.380 0.160 0.000 0.547 35 V N -0.043 119.890 119.914 0.031 0.000 2.235 35 V HA 0.316 4.543 4.120 0.027 -0.091 0.266 35 V C -1.532 174.576 176.094 0.024 0.000 1.055 35 V CA -2.393 59.921 62.300 0.022 0.000 0.844 35 V CB 0.352 32.178 31.823 0.006 0.000 1.097 35 V HN 0.203 8.410 8.190 0.027 0.000 0.453 36 P HA 0.145 4.582 4.420 0.028 0.000 0.282 36 P C -1.819 175.502 177.300 0.036 0.000 1.287 36 P CA -1.427 61.691 63.100 0.031 0.000 0.792 36 P CB 1.253 32.972 31.700 0.032 0.000 1.163 37 V N -2.948 116.989 119.914 0.038 0.000 2.709 37 V HA 0.253 4.405 4.120 0.053 0.000 0.308 37 V C -1.805 174.321 176.094 0.053 0.000 1.062 37 V CA -1.155 61.172 62.300 0.046 0.000 0.901 37 V CB 3.892 35.738 31.823 0.038 0.000 1.003 37 V HN 0.018 8.230 8.190 0.036 0.000 0.425 38 A N 5.692 128.557 122.820 0.075 0.000 2.340 38 A HA 0.530 4.898 4.320 0.081 0.000 0.297 38 A C -1.980 175.684 177.584 0.134 0.000 1.195 38 A CA -1.176 50.923 52.037 0.104 0.000 0.769 38 A CB 2.277 21.349 19.000 0.120 0.000 1.163 38 A HN -0.041 8.157 8.150 0.082 0.000 0.472 39 V N 5.595 125.551 119.914 0.070 0.000 2.547 39 V HA 0.275 4.293 4.120 -0.171 0.000 0.299 39 V C -1.534 174.557 176.094 -0.005 0.000 1.040 39 V CA -0.645 61.621 62.300 -0.057 0.000 0.913 39 V CB 2.165 33.928 31.823 -0.100 0.000 0.992 39 V HN -0.162 8.061 8.190 0.055 0.000 0.449 40 Y N 2.140 122.397 120.300 -0.072 0.000 2.441 40 Y HA 0.636 5.211 4.550 -0.146 -0.112 0.334 40 Y C -1.963 173.868 175.900 -0.116 0.000 1.061 40 Y CA -2.586 55.452 58.100 -0.103 0.000 1.032 40 Y CB 2.341 40.765 38.460 -0.060 0.000 1.266 40 Y HN -0.387 7.389 8.280 -0.841 0.000 0.441 41 L N 4.083 125.216 121.223 -0.150 0.000 2.319 41 L HA 0.151 4.367 4.340 -0.206 0.000 0.280 41 L C -0.168 176.716 176.870 0.023 0.000 1.099 41 L CA 0.176 54.901 54.840 -0.193 0.000 0.828 41 L CB 1.061 42.837 42.059 -0.473 0.000 1.150 41 L HN 0.372 8.496 8.230 -0.176 0.000 0.442 42 G N 3.948 112.814 108.800 0.109 0.000 2.306 42 G HA2 -0.120 3.911 3.960 0.118 0.000 0.262 42 G HA3 -0.120 3.900 3.960 0.099 0.000 0.262 42 G C -1.792 173.185 174.900 0.129 0.000 1.263 42 G CA -0.945 44.232 45.100 0.128 0.000 1.088 42 G HN 0.067 8.441 8.290 0.140 0.000 0.489 43 N N 1.188 119.915 118.700 0.044 0.000 2.405 43 N HA 0.374 5.013 4.740 -0.170 0.000 0.299 43 N C -0.935 174.553 175.510 -0.038 0.000 1.075 43 N CA -1.356 51.661 53.050 -0.055 0.000 0.884 43 N CB 1.628 40.070 38.487 -0.075 0.000 1.194 43 N HN 0.166 8.571 8.380 0.042 0.000 0.491 44 P HA 0.005 4.284 4.420 -0.236 0.000 0.225 44 P C 0.103 177.332 177.300 -0.119 0.000 1.156 44 P CA 1.611 64.619 63.100 -0.155 0.000 0.787 44 P CB 0.267 31.869 31.700 -0.165 0.000 0.802 45 A N -1.079 121.687 122.820 -0.090 0.000 1.877 45 A HA -0.168 4.109 4.320 -0.070 0.000 0.216 45 A C 1.444 178.994 177.584 -0.058 0.000 1.186 45 A CA 2.073 54.068 52.037 -0.070 0.000 0.620 45 A CB -0.762 18.202 19.000 -0.059 0.000 0.822 45 A HN -0.205 7.849 8.150 -0.094 0.041 0.443 46 Q N -0.901 118.869 119.800 -0.049 0.000 1.946 46 Q HA -0.112 4.210 4.340 -0.030 0.000 0.199 46 Q C 0.725 176.699 176.000 -0.044 0.000 0.979 46 Q CA 0.873 56.655 55.803 -0.035 0.000 0.834 46 Q CB 1.192 29.919 28.738 -0.019 0.000 0.899 46 Q HN -0.249 7.990 8.270 -0.050 0.000 0.431 47 G N -1.383 107.386 108.800 -0.052 0.000 3.411 47 G HA2 -0.054 3.850 3.960 -0.092 0.000 0.241 47 G HA3 -0.054 3.877 3.960 -0.048 0.000 0.241 47 G C -1.090 173.772 174.900 -0.064 0.000 3.906 47 G CA -0.409 44.651 45.100 -0.066 0.000 0.435 47 G HN -0.615 7.648 8.290 -0.045 0.000 0.284 48 G N 1.010 109.742 108.800 -0.113 0.000 2.699 48 G HA2 -0.014 3.966 3.960 0.033 0.000 0.246 48 G HA3 -0.014 3.842 3.960 -0.174 0.000 0.246 48 G C -1.414 173.442 174.900 -0.073 0.000 1.219 48 G CA 0.113 45.168 45.100 -0.074 0.000 0.866 48 G HN 0.018 8.206 8.290 -0.170 0.000 0.572 49 V N -1.544 118.382 119.914 0.021 0.000 2.841 49 V HA 0.199 4.309 4.120 -0.018 0.000 0.310 49 V C -1.881 174.253 176.094 0.067 0.000 1.090 49 V CA -2.050 60.261 62.300 0.019 0.000 0.930 49 V CB 4.171 36.008 31.823 0.024 0.000 1.014 49 V HN 0.122 8.373 8.190 0.101 0.000 0.425 50 E N 6.088 126.316 120.200 0.046 0.000 2.344 50 E HA -0.031 4.549 4.350 0.114 -0.161 0.270 50 E C -0.283 176.345 176.600 0.047 0.000 1.021 50 E CA 0.380 56.820 56.400 0.066 0.000 0.887 50 E CB 0.448 30.176 29.700 0.047 0.000 0.997 50 E HN 0.214 8.585 8.360 0.018 0.000 0.429 51 I N 5.483 126.073 120.570 0.033 0.000 2.810 51 I HA 0.140 4.342 4.170 0.053 0.000 0.262 51 I C 0.216 176.368 176.117 0.058 0.000 1.131 51 I CA 0.705 62.023 61.300 0.031 0.000 1.453 51 I CB 1.247 39.217 38.000 -0.049 0.000 1.161 51 I HN 0.242 8.474 8.210 0.037 0.000 0.444 52 G N -2.388 106.441 108.800 0.048 0.000 2.466 52 G HA2 0.145 4.135 3.960 0.050 0.000 0.291 52 G HA3 0.145 4.140 3.960 0.058 0.000 0.291 52 G C -3.191 171.736 174.900 0.044 0.000 1.460 52 G CA 0.357 45.487 45.100 0.051 0.000 0.791 52 G HN -0.491 7.822 8.290 0.039 0.000 0.505 53 R N -2.802 117.722 120.500 0.041 0.000 2.752 53 R HA 0.503 4.933 4.340 0.037 -0.068 0.271 53 R C -2.191 174.129 176.300 0.033 0.000 1.026 53 R CA -0.840 55.282 56.100 0.037 0.000 0.901 53 R CB 2.835 33.158 30.300 0.038 0.000 1.243 53 R HN 0.026 8.320 8.270 0.041 0.000 0.463 54 D N -0.669 119.749 120.400 0.030 0.000 2.613 54 D HA 0.241 4.897 4.640 0.027 0.000 0.230 54 D C -0.681 175.634 176.300 0.025 0.000 1.365 54 D CA 0.114 54.130 54.000 0.027 0.000 0.976 54 D CB 2.850 43.665 40.800 0.025 0.000 1.415 54 D HN 0.268 8.656 8.370 0.031 0.000 0.589 55 T N 3.789 118.358 114.554 0.025 0.000 2.851 55 T HA 0.044 4.410 4.350 0.026 0.000 0.298 55 T C 0.221 174.935 174.700 0.023 0.000 0.977 55 T CA 0.575 62.691 62.100 0.026 0.000 1.126 55 T CB 0.325 69.210 68.868 0.029 0.000 0.916 55 T HN 0.167 8.422 8.240 0.026 0.000 0.529 56 I N 6.099 126.681 120.570 0.020 0.000 2.532 56 I HA 0.056 4.234 4.170 0.013 0.000 0.292 56 I C 1.028 177.159 176.117 0.022 0.000 1.014 56 I CA -0.232 61.076 61.300 0.013 0.000 1.340 56 I CB 0.829 38.829 38.000 -0.001 0.000 1.422 56 I HN 0.288 8.509 8.210 0.020 0.000 0.528 57 S N 4.078 119.791 115.700 0.022 0.000 2.356 57 S HA -0.202 4.299 4.470 0.052 0.000 0.223 57 S C -0.025 174.609 174.600 0.057 0.000 1.032 57 S CA 2.130 60.355 58.200 0.042 0.000 1.005 57 S CB 0.095 63.315 63.200 0.034 0.000 0.867 57 S HN 0.311 8.631 8.310 0.016 0.000 0.449 58 R N -3.661 116.838 120.500 -0.002 0.000 2.833 58 R HA 0.175 4.402 4.340 -0.187 0.000 0.259 58 R C -1.806 174.417 176.300 -0.129 0.000 1.047 58 R CA -0.403 55.635 56.100 -0.104 0.000 0.916 58 R CB 1.325 31.609 30.300 -0.026 0.000 1.259 58 R HN -0.753 7.512 8.270 -0.009 0.000 0.482 59 I N 1.401 121.844 120.570 -0.212 0.000 2.389 59 I HA 0.422 4.541 4.170 -0.084 0.000 0.288 59 I C -2.416 173.624 176.117 -0.129 0.000 0.999 59 I CA -2.865 58.358 61.300 -0.129 0.000 1.129 59 I CB 2.199 40.139 38.000 -0.099 0.000 1.288 59 I HN 0.045 8.040 8.210 -0.358 0.000 0.444 60 P HA 0.146 4.535 4.420 -0.052 0.000 0.274 60 P C -0.621 176.657 177.300 -0.038 0.000 1.246 60 P CA -1.117 61.954 63.100 -0.048 0.000 0.795 60 P CB 0.865 32.550 31.700 -0.025 0.000 1.006 61 V N -0.029 119.872 119.914 -0.022 0.000 2.715 61 V HA -0.403 3.707 4.120 -0.016 0.000 0.299 61 V C 0.883 176.972 176.094 -0.009 0.000 1.054 61 V CA 1.487 63.780 62.300 -0.012 0.000 1.077 61 V CB -0.101 31.721 31.823 -0.001 0.000 0.972 61 V HN 0.186 8.367 8.190 -0.015 0.000 0.484 62 G N 5.298 114.094 108.800 -0.006 0.000 2.168 62 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.263 62 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.263 62 G C -0.785 174.110 174.900 -0.008 0.000 0.977 62 G CA 0.372 45.469 45.100 -0.004 0.000 0.659 62 G HN 0.642 8.929 8.290 -0.005 0.000 0.533 63 G N -1.135 107.657 108.800 -0.013 0.000 2.795 63 G HA2 0.313 4.263 3.960 -0.015 0.000 0.267 63 G HA3 0.313 4.261 3.960 -0.020 0.000 0.267 63 G C -2.511 172.378 174.900 -0.019 0.000 1.362 63 G CA -0.994 44.095 45.100 -0.017 0.000 1.048 63 G HN -0.615 7.579 8.290 -0.015 0.086 0.547 64 T N -4.241 110.299 114.554 -0.022 0.000 2.894 64 T HA 0.596 5.050 4.350 -0.018 -0.114 0.309 64 T C -0.887 173.798 174.700 -0.025 0.000 1.208 64 T CA -1.726 60.360 62.100 -0.023 0.000 1.016 64 T CB 3.266 72.116 68.868 -0.030 0.000 1.192 64 T HN -0.206 8.021 8.240 -0.023 0.000 0.491 65 G N 0.483 109.270 108.800 -0.022 0.000 2.437 65 G HA2 0.383 4.329 3.960 -0.022 0.000 0.319 65 G HA3 0.383 4.333 3.960 -0.017 0.000 0.319 65 G C -2.425 172.464 174.900 -0.018 0.000 1.158 65 G CA -1.445 43.643 45.100 -0.020 0.000 0.899 65 G HN 0.791 8.955 8.290 -0.017 0.116 0.502 66 L N 1.309 122.523 121.223 -0.014 0.000 2.491 66 L HA 0.312 4.642 4.340 -0.017 0.000 0.267 66 L C -1.390 175.478 176.870 -0.005 0.000 0.971 66 L CA -0.388 54.444 54.840 -0.014 0.000 0.857 66 L CB 2.133 44.181 42.059 -0.018 0.000 1.226 66 L HN 0.236 8.459 8.230 -0.012 0.000 0.408 67 A N 5.938 128.758 122.820 -0.000 0.000 2.294 67 A HA 0.327 4.652 4.320 0.009 0.000 0.330 67 A C -2.039 175.551 177.584 0.009 0.000 1.133 67 A CA -0.972 51.069 52.037 0.008 0.000 0.836 67 A CB 2.247 21.256 19.000 0.014 0.000 1.190 67 A HN 0.183 8.331 8.150 -0.002 0.000 0.492 68 R N 0.868 121.378 120.500 0.016 0.000 2.476 68 R HA 0.175 4.526 4.340 0.018 0.000 0.305 68 R C -1.550 174.768 176.300 0.030 0.000 0.965 68 R CA -0.441 55.671 56.100 0.020 0.000 0.867 68 R CB 1.253 31.563 30.300 0.018 0.000 1.176 68 R HN 0.207 8.487 8.270 0.017 0.000 0.447 69 V N 5.060 124.998 119.914 0.039 0.000 2.925 69 V HA 0.318 4.471 4.120 0.056 0.000 0.311 69 V C -2.039 174.103 176.094 0.081 0.000 1.104 69 V CA -1.337 60.997 62.300 0.057 0.000 0.954 69 V CB 4.508 36.362 31.823 0.053 0.000 1.022 69 V HN -0.064 8.148 8.190 0.036 0.000 0.427 70 Q N 3.553 123.414 119.800 0.102 0.000 2.342 70 Q HA 0.382 4.952 4.340 0.122 -0.157 0.267 70 Q C -1.522 174.609 176.000 0.219 0.000 1.038 70 Q CA -1.457 54.420 55.803 0.124 0.000 0.832 70 Q CB 2.896 31.678 28.738 0.074 0.000 1.323 70 Q HN 0.150 8.477 8.270 0.095 0.000 0.448 71 W N 3.565 124.871 121.300 0.010 0.000 3.127 71 W HA 0.305 4.974 4.660 0.016 0.000 0.330 71 W C -2.676 173.852 176.519 0.015 0.000 1.187 71 W CA -0.851 56.502 57.345 0.013 0.000 1.198 71 W CB 4.351 33.818 29.460 0.012 0.000 1.408 71 W HN 0.265 8.572 8.180 0.212 0.000 0.529 72 K N 5.337 125.184 120.400 -0.922 0.000 2.248 72 K HA 0.183 4.185 4.320 -0.530 0.000 0.281 72 K C -1.243 174.448 176.600 -1.516 0.000 1.054 72 K CA -1.229 54.547 56.287 -0.853 0.000 0.903 72 K CB 0.814 33.042 32.500 -0.453 0.000 1.077 72 K HN 0.226 7.982 8.250 -0.824 0.000 0.474 73 A N 6.838 129.051 122.820 -1.012 0.000 2.450 73 A HA 0.027 3.398 4.320 -1.581 0.000 0.255 73 A C -1.686 175.614 177.584 -0.474 0.000 1.096 73 A CA 0.716 52.219 52.037 -0.891 0.000 0.778 73 A CB 0.747 19.532 19.000 -0.359 0.000 1.031 73 A HN 0.085 7.861 8.150 -0.623 0.000 0.494 74 T N 0.296 114.678 114.554 -0.287 0.000 4.128 74 T HA 0.075 4.384 4.350 -0.068 0.000 0.376 74 T C -0.729 174.005 174.700 0.056 0.000 1.109 74 T CA 0.646 62.697 62.100 -0.082 0.000 1.087 74 T CB 0.830 69.644 68.868 -0.089 0.000 1.190 74 T HN 0.009 8.097 8.240 -0.254 0.000 0.473 75 R N 5.789 126.323 120.500 0.057 0.000 2.402 75 R HA 0.109 4.503 4.340 0.090 0.000 0.248 75 R C -1.108 175.226 176.300 0.058 0.000 0.657 75 R CA 0.376 56.527 56.100 0.084 0.000 0.883 75 R CB 0.875 31.249 30.300 0.124 0.000 1.556 75 R HN 0.683 8.971 8.270 0.030 0.000 0.499 76 K N -0.420 120.005 120.400 0.041 0.000 2.380 76 K HA -0.103 4.240 4.320 0.039 0.000 0.267 76 K C -0.192 176.429 176.600 0.035 0.000 0.990 76 K CA 0.511 56.820 56.287 0.036 0.000 0.946 76 K CB 0.281 32.800 32.500 0.031 0.000 0.937 76 K HN -0.325 7.945 8.250 0.033 0.000 0.491 77 L N -4.599 116.643 121.223 0.033 0.000 3.635 77 L HA 0.188 4.545 4.340 0.027 0.000 0.338 77 L C -0.621 176.264 176.870 0.025 0.000 1.275 77 L CA -0.287 54.570 54.840 0.029 0.000 1.092 77 L CB -0.151 41.926 42.059 0.030 0.000 1.465 77 L HN 0.083 8.333 8.230 0.033 0.000 0.625 78 A N -0.980 121.856 122.820 0.027 0.000 2.687 78 A HA -0.196 4.141 4.320 0.029 0.000 0.299 78 A C -0.392 177.206 177.584 0.024 0.000 1.497 78 A CA 0.370 52.422 52.037 0.025 0.000 0.751 78 A CB -1.498 17.513 19.000 0.019 0.000 1.048 78 A HN 0.149 8.317 8.150 0.030 0.000 0.464 79 G N -3.154 105.662 108.800 0.026 0.000 2.473 79 G HA2 -0.043 3.931 3.960 0.024 0.000 0.298 79 G HA3 -0.043 3.930 3.960 0.022 0.000 0.298 79 G C -1.411 173.504 174.900 0.024 0.000 1.575 79 G CA -0.421 44.693 45.100 0.024 0.000 0.846 79 G HN -0.508 7.799 8.290 0.029 0.000 0.585 80 R N -0.144 120.369 120.500 0.022 0.000 3.084 80 R HA -0.308 4.042 4.340 0.017 0.000 0.258 80 R C -1.162 175.151 176.300 0.021 0.000 0.914 80 R CA 0.018 56.130 56.100 0.020 0.000 0.646 80 R CB -0.652 29.660 30.300 0.019 0.000 1.330 80 R HN 0.102 8.385 8.270 0.021 0.000 0.465 81 A N 0.495 123.328 122.820 0.021 0.000 2.132 81 A HA -0.024 4.309 4.320 0.021 0.000 0.213 81 A C 0.913 178.501 177.584 0.008 0.000 1.154 81 A CA 0.789 52.837 52.037 0.019 0.000 0.753 81 A CB 0.290 19.305 19.000 0.026 0.000 0.826 81 A HN 0.120 8.282 8.150 0.021 0.000 0.469 82 A N -1.087 121.736 122.820 0.006 0.000 2.426 82 A HA -0.038 4.276 4.320 -0.011 0.000 0.247 82 A C -1.343 176.240 177.584 -0.001 0.000 1.389 82 A CA -0.044 51.991 52.037 -0.003 0.000 1.129 82 A CB -1.671 17.329 19.000 -0.001 0.000 0.928 82 A HN 0.085 8.201 8.150 0.010 0.040 0.557 83 N N -0.235 118.467 118.700 0.003 0.000 2.635 83 N HA 0.199 4.941 4.740 0.003 0.000 0.260 83 N C -2.191 173.327 175.510 0.013 0.000 1.078 83 N CA -0.984 52.071 53.050 0.007 0.000 1.012 83 N CB 1.498 39.993 38.487 0.013 0.000 1.677 83 N HN -0.714 7.532 8.380 0.005 0.138 0.514 84 P HA 0.130 4.563 4.420 0.023 0.000 0.203 84 P C -0.006 177.316 177.300 0.037 0.000 1.211 84 P CA 0.592 63.705 63.100 0.022 0.000 0.913 84 P CB 0.702 32.411 31.700 0.015 0.000 0.745 85 G N -1.212 107.610 108.800 0.038 0.000 2.143 85 G HA2 -0.181 3.808 3.960 0.049 0.000 0.249 85 G HA3 -0.181 3.808 3.960 0.049 0.000 0.249 85 G C -0.903 174.036 174.900 0.065 0.000 0.981 85 G CA 0.143 45.273 45.100 0.050 0.000 0.665 85 G HN 0.060 8.368 8.290 0.030 0.000 0.528 86 V N 0.316 120.269 119.914 0.064 0.000 2.435 86 V HA 0.377 4.554 4.120 0.095 0.000 0.263 86 V C -1.977 174.140 176.094 0.038 0.000 1.087 86 V CA -3.865 58.486 62.300 0.085 0.000 1.253 86 V CB 0.678 32.583 31.823 0.137 0.000 1.462 86 V HN -0.106 8.060 8.190 0.051 0.055 0.547 87 P HA 0.096 4.442 4.420 -0.124 0.000 0.275 87 P C -1.589 175.584 177.300 -0.212 0.000 1.270 87 P CA -0.877 62.155 63.100 -0.114 0.000 0.791 87 P CB 1.185 32.839 31.700 -0.078 0.000 1.089 88 V N -1.013 118.631 119.914 -0.450 0.000 2.709 88 V HA 0.195 4.129 4.120 -0.309 0.000 0.308 88 V C -1.727 173.920 176.094 -0.745 0.000 1.062 88 V CA -0.616 61.428 62.300 -0.427 0.000 0.901 88 V CB 2.967 34.641 31.823 -0.248 0.000 1.003 88 V HN 0.084 7.944 8.190 -0.551 0.000 0.425 89 Y N 3.890 124.038 120.300 -0.254 0.000 2.524 89 Y HA 0.447 4.893 4.550 -0.173 0.000 0.347 89 Y C -1.354 174.279 175.900 -0.444 0.000 1.005 89 Y CA -1.240 56.677 58.100 -0.306 0.000 1.025 89 Y CB 4.465 42.721 38.460 -0.340 0.000 1.275 89 Y HN 0.131 8.245 8.280 -0.277 0.000 0.460 90 A N -0.218 122.530 122.820 -0.120 0.000 2.520 90 A HA 0.418 4.593 4.320 -0.242 0.000 0.298 90 A C -2.934 174.657 177.584 0.012 0.000 1.051 90 A CA -0.398 51.572 52.037 -0.112 0.000 0.690 90 A CB 3.337 22.325 19.000 -0.020 0.000 1.281 90 A HN 0.392 8.552 8.150 0.018 0.000 0.402 91 V N 2.209 122.165 119.914 0.070 0.000 2.841 91 V HA 0.283 4.445 4.120 0.070 0.000 0.310 91 V C -1.219 174.933 176.094 0.096 0.000 1.090 91 V CA -0.517 61.849 62.300 0.110 0.000 0.930 91 V CB 3.877 35.819 31.823 0.197 0.000 1.014 91 V HN -0.285 7.943 8.190 0.064 0.000 0.425 92 V N 4.945 124.903 119.914 0.073 0.000 2.567 92 V HA 0.078 4.237 4.120 0.066 0.000 0.289 92 V C -0.408 175.716 176.094 0.050 0.000 1.049 92 V CA -1.074 61.264 62.300 0.063 0.000 0.969 92 V CB 0.727 32.589 31.823 0.065 0.000 0.995 92 V HN 0.514 8.739 8.190 0.058 0.000 0.471 93 D N 5.208 125.635 120.400 0.045 0.000 2.563 93 D HA -0.191 4.469 4.640 0.034 0.000 0.229 93 D C -1.277 175.039 176.300 0.026 0.000 1.159 93 D CA -0.016 54.004 54.000 0.034 0.000 0.869 93 D CB -0.319 40.499 40.800 0.031 0.000 1.203 93 D HN -0.171 8.227 8.370 0.047 0.000 0.478 94 P HA 0.006 4.433 4.420 0.011 0.000 0.274 94 P C -0.790 176.518 177.300 0.013 0.000 1.291 94 P CA -0.083 63.024 63.100 0.012 0.000 0.815 94 P CB 0.277 31.980 31.700 0.005 0.000 0.897 95 D N 2.416 122.825 120.400 0.014 0.000 2.328 95 D HA -0.105 4.546 4.640 0.018 0.000 0.226 95 D C -0.778 175.530 176.300 0.012 0.000 1.066 95 D CA 0.015 54.025 54.000 0.016 0.000 0.861 95 D CB -0.141 40.670 40.800 0.018 0.000 0.912 95 D HN 0.214 8.592 8.370 0.014 0.000 0.521 96 N N -0.077 118.628 118.700 0.008 0.000 2.622 96 N HA 0.092 4.836 4.740 0.007 0.000 0.293 96 N C -1.009 174.503 175.510 0.002 0.000 1.788 96 N CA -0.226 52.827 53.050 0.005 0.000 0.860 96 N CB 0.628 39.117 38.487 0.003 0.000 1.388 96 N HN -0.323 7.959 8.380 0.007 0.102 0.496 97 R N -1.993 118.509 120.500 0.003 0.000 3.176 97 R HA -0.526 3.814 4.340 0.001 0.000 0.242 97 R C -1.186 175.112 176.300 -0.004 0.000 0.813 97 R CA 2.777 58.877 56.100 -0.000 0.000 1.271 97 R CB -1.234 29.066 30.300 -0.001 0.000 0.686 97 R HN 0.063 8.336 8.270 0.006 0.000 0.571 98 V N 1.158 121.068 119.914 -0.005 0.000 2.577 98 V HA 0.152 4.266 4.120 -0.010 0.000 0.303 98 V C -1.536 174.552 176.094 -0.009 0.000 1.042 98 V CA -0.230 62.065 62.300 -0.009 0.000 0.872 98 V CB 1.818 33.635 31.823 -0.011 0.000 0.998 98 V HN -0.065 8.122 8.190 -0.004 0.000 0.423 99 A N 7.271 130.084 122.820 -0.011 0.000 2.483 99 A HA 0.067 4.380 4.320 -0.012 0.000 0.298 99 A C -1.301 176.273 177.584 -0.016 0.000 1.052 99 A CA 0.114 52.144 52.037 -0.012 0.000 0.978 99 A CB 1.199 20.194 19.000 -0.009 0.000 1.506 99 A HN -0.134 8.008 8.150 -0.012 0.000 0.388 100 E N 4.510 124.698 120.200 -0.019 0.000 2.008 100 E HA -0.218 4.118 4.350 -0.025 0.000 0.191 100 E C 1.701 178.286 176.600 -0.026 0.000 0.986 100 E CA 2.924 59.310 56.400 -0.024 0.000 0.807 100 E CB -0.121 29.564 29.700 -0.025 0.000 0.766 100 E HN 0.454 8.803 8.360 -0.018 0.000 0.450 101 S N -0.870 114.816 115.700 -0.023 0.000 2.381 101 S HA -0.272 4.182 4.470 -0.026 0.000 0.230 101 S C 1.003 175.588 174.600 -0.025 0.000 1.052 101 S CA 2.872 61.058 58.200 -0.023 0.000 1.068 101 S CB -0.876 62.313 63.200 -0.017 0.000 0.918 101 S HN -0.162 8.136 8.310 -0.020 0.000 0.448 102 D N 0.187 120.575 120.400 -0.020 0.000 2.088 102 D HA -0.217 4.587 4.640 -0.017 -0.174 0.196 102 D C 2.208 178.492 176.300 -0.028 0.000 0.983 102 D CA 2.709 56.698 54.000 -0.018 0.000 0.846 102 D CB 0.073 40.867 40.800 -0.011 0.000 0.992 102 D HN -0.218 8.142 8.370 -0.017 -0.000 0.448 103 K N -0.059 120.326 120.400 -0.025 0.000 2.077 103 K HA -0.417 3.887 4.320 -0.026 0.000 0.213 103 K C 2.690 179.252 176.600 -0.063 0.000 1.051 103 K CA 3.086 59.354 56.287 -0.032 0.000 0.929 103 K CB -0.117 32.371 32.500 -0.020 0.000 0.715 103 K HN -0.538 7.700 8.250 -0.019 0.000 0.451 104 A N -3.923 118.861 122.820 -0.059 0.000 2.245 104 A HA -0.251 4.017 4.320 -0.087 0.000 0.217 104 A C 1.185 178.701 177.584 -0.114 0.000 1.171 104 A CA 2.155 54.145 52.037 -0.079 0.000 0.688 104 A CB -0.898 18.069 19.000 -0.055 0.000 0.781 104 A HN 0.401 8.412 8.150 -0.044 0.113 0.479 105 N N -2.291 116.347 118.700 -0.103 0.000 2.290 105 N HA -0.128 4.551 4.740 -0.102 0.000 0.179 105 N C 0.983 176.370 175.510 -0.205 0.000 1.016 105 N CA 1.762 54.747 53.050 -0.109 0.000 0.871 105 N CB 0.544 39.002 38.487 -0.048 0.000 0.987 105 N HN 0.278 8.366 8.380 -0.077 0.245 0.431 106 N N -0.029 118.542 118.700 -0.215 0.000 2.758 106 N HA 0.026 4.570 4.740 -0.326 0.000 0.293 106 N C -1.897 173.219 175.510 -0.658 0.000 1.273 106 N CA -0.279 52.583 53.050 -0.313 0.000 1.022 106 N CB 0.108 38.576 38.487 -0.031 0.000 1.334 106 N HN -0.157 8.037 8.380 -0.140 0.102 0.519 107 V N 0.538 119.912 119.914 -0.900 0.000 2.483 107 V HA 0.127 3.992 4.120 -0.425 0.000 0.295 107 V C -1.417 174.012 176.094 -1.109 0.000 1.035 107 V CA -1.144 60.741 62.300 -0.692 0.000 0.896 107 V CB 1.231 32.881 31.823 -0.289 0.000 0.986 107 V HN -0.932 6.704 8.190 -0.767 0.093 0.447 108 F N 7.511 127.477 119.950 0.028 0.000 2.608 108 F HA 0.333 4.857 4.527 -0.005 0.000 0.309 108 F C -1.922 173.846 175.800 -0.053 0.000 1.103 108 F CA -0.624 57.370 58.000 -0.010 0.000 0.954 108 F CB 3.337 42.321 39.000 -0.026 0.000 1.267 108 F HN 0.064 8.305 8.300 -0.097 0.000 0.444 109 S N 0.660 116.409 115.700 0.082 0.000 2.578 109 S HA 0.189 4.606 4.470 -0.214 -0.075 0.285 109 S C -1.450 173.078 174.600 -0.119 0.000 1.126 109 S CA -0.263 57.842 58.200 -0.158 0.000 0.878 109 S CB 1.914 64.877 63.200 -0.396 0.000 1.091 109 S HN 0.066 8.465 8.310 0.148 0.000 0.450 110 R N 0.504 120.904 120.500 -0.168 0.000 2.698 110 R HA 0.395 4.692 4.340 -0.072 0.000 0.275 110 R C -1.829 174.401 176.300 -0.117 0.000 1.001 110 R CA -0.680 55.359 56.100 -0.102 0.000 0.896 110 R CB 1.918 32.182 30.300 -0.061 0.000 1.218 110 R HN 0.325 8.455 8.270 -0.233 0.000 0.462 111 I N 1.606 122.131 120.570 -0.074 0.000 2.440 111 I HA 0.166 4.294 4.170 -0.070 0.000 0.294 111 I C 0.094 176.188 176.117 -0.038 0.000 0.995 111 I CA -1.019 60.248 61.300 -0.056 0.000 1.306 111 I CB 1.031 39.012 38.000 -0.031 0.000 1.407 111 I HN 0.106 8.284 8.210 -0.054 0.000 0.501 112 V N 1.465 121.362 119.914 -0.028 0.000 2.841 112 V HA 0.301 4.405 4.120 -0.026 0.000 0.310 112 V C -1.413 174.672 176.094 -0.015 0.000 1.090 112 V CA -1.545 60.742 62.300 -0.021 0.000 0.930 112 V CB 2.595 34.410 31.823 -0.013 0.000 1.014 112 V HN -0.164 8.012 8.190 -0.024 0.000 0.425 113 K N 3.904 124.288 120.400 -0.026 0.000 2.164 113 K HA 0.294 4.602 4.320 -0.020 0.000 0.258 113 K C -0.960 175.612 176.600 -0.047 0.000 0.951 113 K CA -0.977 55.291 56.287 -0.031 0.000 0.844 113 K CB 1.316 33.792 32.500 -0.040 0.000 1.099 113 K HN 0.154 8.385 8.250 -0.032 0.000 0.435 114 V N -1.788 118.098 119.914 -0.046 0.000 2.483 114 V HA 0.271 4.338 4.120 -0.089 0.000 0.295 114 V C -1.202 174.835 176.094 -0.095 0.000 1.035 114 V CA -1.305 60.955 62.300 -0.068 0.000 0.896 114 V CB 1.191 32.994 31.823 -0.034 0.000 0.986 114 V HN 0.135 8.306 8.190 -0.031 0.000 0.447 115 L N 3.871 125.003 121.223 -0.153 0.000 2.331 115 L HA 0.086 4.312 4.340 -0.189 0.000 0.278 115 L C -0.106 176.716 176.870 -0.080 0.000 1.106 115 L CA 0.154 54.881 54.840 -0.187 0.000 0.824 115 L CB -0.123 41.762 42.059 -0.290 0.000 1.142 115 L HN 0.223 8.342 8.230 -0.186 0.000 0.443 116 E N 4.736 124.922 120.200 -0.024 0.000 2.325 116 E HA 0.240 4.613 4.350 0.038 0.000 0.248 116 E C -1.444 175.231 176.600 0.126 0.000 0.912 116 E CA -0.897 55.538 56.400 0.058 0.000 0.782 116 E CB 0.551 30.277 29.700 0.044 0.000 1.264 116 E HN 0.357 8.657 8.360 -0.100 0.000 0.417 117 H N 0.411 119.277 119.070 -0.341 0.000 2.917 117 H HA 0.245 4.745 4.556 -0.094 0.000 0.299 117 H C -1.897 172.934 175.328 -0.828 0.000 1.418 117 H CA -0.815 55.036 56.048 -0.328 0.000 1.138 117 H CB 0.015 29.662 29.762 -0.191 0.000 1.830 117 H HN -0.085 8.130 8.280 -0.109 0.000 0.514 118 H N -1.450 117.387 119.070 -0.388 0.000 3.012 118 H HA 0.083 4.238 4.556 -0.667 0.000 0.367 118 H C -1.331 173.619 175.328 -0.629 0.000 1.211 118 H CA -0.646 55.081 56.048 -0.536 0.000 1.139 118 H CB 2.486 32.055 29.762 -0.321 0.000 1.838 118 H HN 0.177 8.344 8.280 -0.189 0.000 0.550 119 H N 1.417 120.389 119.070 -0.162 0.000 2.975 119 H HA 0.045 4.577 4.556 -0.039 0.000 0.303 119 H C 0.067 175.306 175.328 -0.148 0.000 1.023 119 H CA 0.337 56.323 56.048 -0.103 0.000 1.473 119 H CB 0.271 30.018 29.762 -0.024 0.000 1.498 119 H HN 0.161 8.194 8.280 -0.411 0.000 0.549 120 H N 3.276 122.453 119.070 0.178 0.000 2.103 120 H HA -0.020 4.558 4.556 0.037 0.000 0.293 120 H C 0.802 176.216 175.328 0.143 0.000 1.724 120 H CA 0.012 56.082 56.048 0.037 0.000 1.448 120 H CB 0.973 30.628 29.762 -0.179 0.000 1.742 120 H HN 0.231 8.664 8.280 0.256 0.000 0.661 121 H N -4.181 115.080 119.070 0.317 0.000 1.544 121 H HA -0.344 4.322 4.556 0.183 0.000 0.090 121 H C 0.142 175.683 175.328 0.355 0.000 0.587 121 H CA 2.213 58.438 56.048 0.294 0.000 1.892 121 H CB -0.717 29.277 29.762 0.387 0.000 2.244 121 H HN 0.498 8.678 8.280 -0.167 0.000 0.960 122 H N 0.000 119.204 119.070 0.223 0.000 2.539 122 H HA 0.000 4.611 4.556 0.092 0.000 0.296 122 H CA 0.000 56.119 56.048 0.118 0.000 1.023 122 H CB 0.000 29.815 29.762 0.088 0.000 1.292 122 H HN 0.000 8.688 8.280 0.702 0.013 0.496