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 1l3n_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 4.324 4.320 0.007 0.000 0.244 1 A C 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.043 52.037 0.009 0.000 0.836 1 A CB 0.000 19.006 19.000 0.011 0.000 0.831 2 T N -1.330 113.232 114.554 0.013 0.000 3.647 2 T HA 0.058 4.562 4.350 0.020 -0.143 0.301 2 T C -1.539 173.169 174.700 0.014 0.000 0.876 2 T CA 0.951 63.062 62.100 0.018 0.000 1.051 2 T CB 1.414 70.295 68.868 0.023 0.000 1.154 2 T HN 0.855 9.016 8.240 0.009 0.084 0.547 3 K N 1.857 122.258 120.400 0.002 0.000 2.270 3 K HA 0.585 4.985 4.320 -0.048 -0.109 0.255 3 K C -2.358 174.220 176.600 -0.036 0.000 0.936 3 K CA -1.412 54.859 56.287 -0.026 0.000 0.809 3 K CB 3.326 35.818 32.500 -0.014 0.000 1.131 3 K HN 0.201 8.335 8.250 0.003 0.117 0.427 4 A N 3.570 126.354 122.820 -0.061 0.000 2.475 4 A HA 0.533 4.914 4.320 -0.067 -0.102 0.301 4 A C -3.126 174.373 177.584 -0.142 0.000 1.059 4 A CA -1.433 50.559 52.037 -0.075 0.000 0.710 4 A CB 3.502 22.481 19.000 -0.035 0.000 1.288 4 A HN 0.849 8.846 8.150 -0.085 0.102 0.408 5 V N -0.333 119.488 119.914 -0.154 0.000 2.962 5 V HA 0.672 4.793 4.120 -0.229 -0.139 0.313 5 V C -2.491 173.488 176.094 -0.191 0.000 1.099 5 V CA -2.811 59.382 62.300 -0.179 0.000 0.971 5 V CB 4.439 36.193 31.823 -0.115 0.000 1.028 5 V HN 0.124 8.238 8.190 -0.127 0.000 0.430 6 A N 5.492 128.186 122.820 -0.211 0.000 2.343 6 A HA 0.457 4.855 4.320 -0.131 -0.157 0.308 6 A C -1.763 175.763 177.584 -0.097 0.000 1.092 6 A CA -1.774 50.165 52.037 -0.164 0.000 0.751 6 A CB 2.968 21.841 19.000 -0.212 0.000 1.203 6 A HN -0.237 7.790 8.150 -0.206 0.000 0.452 7 V N 1.716 121.592 119.914 -0.063 0.000 2.383 7 V HA 0.669 4.975 4.120 -0.025 -0.201 0.275 7 V C -1.815 174.265 176.094 -0.024 0.000 1.036 7 V CA -2.856 59.424 62.300 -0.033 0.000 0.889 7 V CB -0.127 31.680 31.823 -0.027 0.000 0.985 7 V HN 0.129 8.279 8.190 -0.065 0.000 0.459 8 L N 6.548 127.769 121.223 -0.003 0.000 2.343 8 L HA 0.356 4.834 4.340 -0.019 -0.150 0.275 8 L C -0.301 176.563 176.870 -0.009 0.000 1.056 8 L CA -0.685 54.153 54.840 -0.003 0.000 0.804 8 L CB 1.306 43.384 42.059 0.031 0.000 1.203 8 L HN 0.288 8.363 8.230 0.012 0.162 0.440 9 K N -1.068 119.317 120.400 -0.024 0.000 2.579 9 K HA 0.833 5.375 4.320 -0.020 -0.234 0.284 9 K C -0.867 175.709 176.600 -0.040 0.000 0.990 9 K CA -1.033 55.239 56.287 -0.026 0.000 0.880 9 K CB 4.321 36.809 32.500 -0.021 0.000 1.488 9 K HN 0.685 8.812 8.250 -0.035 0.102 0.425 10 G N 1.202 109.978 108.800 -0.039 0.000 4.264 10 G HA2 0.037 3.972 3.960 -0.042 0.000 0.204 10 G HA3 0.037 4.112 3.960 -0.058 -0.150 0.204 10 G C -0.886 173.992 174.900 -0.036 0.000 1.003 10 G CA 1.633 46.706 45.100 -0.045 0.000 0.998 10 G HN 0.436 8.707 8.290 -0.032 0.000 0.361 11 D N 2.103 122.482 120.400 -0.035 0.000 2.103 11 D HA -0.140 4.484 4.640 -0.026 0.000 0.199 11 D C 0.814 177.102 176.300 -0.020 0.000 0.978 11 D CA 1.698 55.682 54.000 -0.027 0.000 0.829 11 D CB 0.161 40.946 40.800 -0.026 0.000 0.981 11 D HN -0.182 8.164 8.370 -0.040 0.000 0.464 12 G N -1.278 107.510 108.800 -0.019 0.000 3.532 12 G HA2 -0.203 3.748 3.960 -0.014 0.000 0.196 12 G HA3 -0.203 3.749 3.960 -0.012 0.000 0.196 12 G C -1.378 173.516 174.900 -0.011 0.000 2.074 12 G CA -0.121 44.971 45.100 -0.014 0.000 1.323 12 G HN -0.314 7.963 8.290 -0.022 0.000 0.439 13 P HA -0.096 4.321 4.420 -0.005 0.000 0.215 13 P C -0.247 177.047 177.300 -0.009 0.000 1.153 13 P CA 1.081 64.176 63.100 -0.008 0.000 0.853 13 P CB 0.083 31.779 31.700 -0.008 0.000 0.788 14 V N 1.992 121.896 119.914 -0.016 0.000 2.416 14 V HA -0.168 4.112 4.120 -0.014 -0.168 0.260 14 V C -1.317 174.775 176.094 -0.004 0.000 1.018 14 V CA 0.637 62.928 62.300 -0.016 0.000 1.120 14 V CB -1.761 30.043 31.823 -0.032 0.000 1.081 14 V HN -0.193 7.985 8.190 -0.020 0.000 0.474 15 Q N 6.788 126.592 119.800 0.007 0.000 2.341 15 Q HA 0.778 5.322 4.340 0.007 -0.200 0.268 15 Q C -0.904 175.114 176.000 0.030 0.000 1.013 15 Q CA -2.760 53.050 55.803 0.012 0.000 0.798 15 Q CB 2.245 30.987 28.738 0.006 0.000 1.253 15 Q HN 0.627 8.901 8.270 0.008 0.000 0.457 16 G N 2.034 110.859 108.800 0.043 0.000 2.412 16 G HA2 0.425 4.425 3.960 0.068 0.000 0.318 16 G HA3 0.425 4.452 3.960 0.112 0.000 0.318 16 G C -1.939 172.979 174.900 0.030 0.000 1.146 16 G CA -1.553 43.587 45.100 0.066 0.000 0.882 16 G HN 0.690 8.869 8.290 0.029 0.128 0.501 17 I N 0.252 120.835 120.570 0.022 0.000 2.678 17 I HA 0.178 4.476 4.170 -0.019 -0.139 0.269 17 I C -1.551 174.560 176.117 -0.009 0.000 1.323 17 I CA -0.893 60.407 61.300 0.000 0.000 0.982 17 I CB 0.810 38.818 38.000 0.013 0.000 1.321 17 I HN 0.086 8.315 8.210 0.030 0.000 0.519 18 I N 5.555 126.096 120.570 -0.048 0.000 2.713 18 I HA 0.118 4.367 4.170 -0.017 -0.089 0.300 18 I C -1.423 174.601 176.117 -0.156 0.000 1.009 18 I CA -1.302 59.956 61.300 -0.069 0.000 1.305 18 I CB 2.768 40.710 38.000 -0.097 0.000 1.430 18 I HN 0.627 8.799 8.210 -0.063 0.000 0.546 19 N N 5.391 123.938 118.700 -0.254 0.000 2.609 19 N HA 0.327 4.993 4.740 -0.396 -0.163 0.268 19 N C -1.793 173.372 175.510 -0.575 0.000 1.106 19 N CA -0.524 52.173 53.050 -0.588 0.000 0.823 19 N CB 2.297 40.086 38.487 -1.164 0.000 1.263 19 N HN 0.852 9.038 8.380 -0.161 0.097 0.533 20 F N 4.407 124.038 119.950 -0.531 0.000 2.335 20 F HA 0.430 4.918 4.527 -0.348 -0.170 0.365 20 F C -0.842 174.740 175.800 -0.362 0.000 1.122 20 F CA -3.021 54.758 58.000 -0.368 0.000 1.151 20 F CB -0.195 38.697 39.000 -0.181 0.000 1.282 20 F HN 1.012 9.139 8.300 -0.097 0.115 0.513 21 E N 3.453 123.483 120.200 -0.285 0.000 2.187 21 E HA 0.579 5.035 4.350 -0.070 -0.149 0.268 21 E C -1.355 175.261 176.600 0.026 0.000 0.896 21 E CA -1.705 54.625 56.400 -0.118 0.000 0.766 21 E CB 3.156 32.779 29.700 -0.128 0.000 1.142 21 E HN 0.477 8.575 8.360 -0.436 0.000 0.408 22 Q N 5.895 125.716 119.800 0.035 0.000 2.398 22 Q HA 0.524 4.892 4.340 0.046 0.000 0.251 22 Q C 0.311 176.345 176.000 0.056 0.000 0.999 22 Q CA -1.478 54.351 55.803 0.042 0.000 0.874 22 Q CB 1.396 30.149 28.738 0.024 0.000 1.215 22 Q HN 0.743 9.028 8.270 0.025 0.000 0.470 23 K N 4.086 124.530 120.400 0.072 0.000 2.074 23 K HA -0.271 4.094 4.320 0.075 0.000 0.209 23 K C 0.299 176.923 176.600 0.040 0.000 1.048 23 K CA 2.194 58.520 56.287 0.064 0.000 0.926 23 K CB -0.028 32.509 32.500 0.063 0.000 0.713 23 K HN 0.466 8.766 8.250 0.085 0.000 0.444 24 E N -3.885 116.332 120.200 0.030 0.000 2.458 24 E HA 0.108 4.469 4.350 0.019 0.000 0.278 24 E C 0.490 177.098 176.600 0.013 0.000 1.004 24 E CA -1.345 55.066 56.400 0.019 0.000 0.823 24 E CB 2.557 32.266 29.700 0.014 0.000 1.396 24 E HN -0.644 7.734 8.360 0.030 0.000 0.463 25 S N 0.793 116.496 115.700 0.005 0.000 2.447 25 S HA -0.195 4.273 4.470 -0.003 0.000 0.233 25 S C 0.008 174.604 174.600 -0.007 0.000 1.006 25 S CA 2.890 61.088 58.200 -0.003 0.000 0.957 25 S CB -0.009 63.186 63.200 -0.009 0.000 0.773 25 S HN 0.571 8.884 8.310 0.005 0.000 0.507 26 N N -0.300 118.399 118.700 -0.002 0.000 2.336 26 N HA 0.067 4.803 4.740 -0.007 0.000 0.189 26 N C -0.238 175.273 175.510 0.001 0.000 1.113 26 N CA 0.310 53.358 53.050 -0.002 0.000 0.858 26 N CB 0.428 38.914 38.487 -0.001 0.000 0.970 26 N HN -0.307 8.186 8.380 0.002 -0.112 0.471 27 G N 1.273 110.077 108.800 0.007 0.000 2.395 27 G HA2 0.215 4.181 3.960 0.009 0.000 0.283 27 G HA3 0.215 4.187 3.960 0.019 0.000 0.283 27 G C -2.668 172.236 174.900 0.007 0.000 1.178 27 G CA -1.819 43.287 45.100 0.011 0.000 0.837 27 G HN -0.474 7.610 8.290 0.007 0.210 0.518 28 P HA -0.224 4.240 4.420 -0.011 -0.051 0.269 28 P C -1.112 176.185 177.300 -0.005 0.000 1.209 28 P CA -0.549 62.547 63.100 -0.006 0.000 0.776 28 P CB 0.826 32.522 31.700 -0.008 0.000 0.876 29 V N 2.590 122.481 119.914 -0.038 0.000 2.470 29 V HA -0.177 4.083 4.120 -0.017 -0.150 0.276 29 V C -0.478 175.568 176.094 -0.080 0.000 1.040 29 V CA 0.391 62.652 62.300 -0.066 0.000 1.008 29 V CB 0.359 32.103 31.823 -0.133 0.000 0.990 29 V HN 0.408 8.566 8.190 -0.054 0.000 0.477 30 K N 8.944 129.369 120.400 0.041 0.000 2.310 30 K HA 0.130 4.598 4.320 0.052 -0.117 0.290 30 K C -0.712 175.919 176.600 0.051 0.000 1.077 30 K CA -0.193 56.183 56.287 0.149 0.000 0.922 30 K CB 0.634 33.347 32.500 0.354 0.000 1.057 30 K HN 0.277 8.586 8.250 0.099 0.000 0.479 31 V N 3.974 123.790 119.914 -0.164 0.000 2.525 31 V HA 0.356 4.076 4.120 -0.667 0.000 0.326 31 V C -0.577 175.514 176.094 -0.005 0.000 1.477 31 V CA -2.359 59.653 62.300 -0.480 0.000 1.579 31 V CB -2.332 28.909 31.823 -0.970 0.000 1.489 31 V HN 0.576 8.596 8.190 -0.109 0.104 0.541 32 W N 1.358 122.664 121.300 0.011 0.000 2.089 32 W HA 0.117 4.785 4.660 -0.019 -0.020 0.362 32 W C -2.067 174.491 176.519 0.065 0.000 1.362 32 W CA -1.613 55.742 57.345 0.017 0.000 1.460 32 W CB 0.811 30.271 29.460 0.000 0.000 1.204 32 W HN 0.289 8.406 8.180 -0.062 0.025 0.657 33 G N -2.884 106.104 108.800 0.314 0.000 2.313 33 G HA2 0.213 4.332 3.960 0.176 0.000 0.296 33 G HA3 0.213 4.212 3.960 0.065 0.000 0.296 33 G C -2.958 172.000 174.900 0.098 0.000 1.356 33 G CA 0.306 45.500 45.100 0.156 0.000 0.833 33 G HN 0.387 8.790 8.290 0.334 0.087 0.552 34 S N -0.491 115.240 115.700 0.052 0.000 2.381 34 S HA 0.686 5.343 4.470 0.010 -0.182 0.193 34 S C 0.004 174.612 174.600 0.014 0.000 1.287 34 S CA -0.813 57.406 58.200 0.031 0.000 1.199 34 S CB 1.549 64.786 63.200 0.062 0.000 1.214 34 S HN 0.589 8.822 8.310 0.050 0.107 0.444 35 I N 0.160 120.724 120.570 -0.010 0.000 2.638 35 I HA 0.362 4.714 4.170 0.041 -0.157 0.286 35 I C -0.626 175.504 176.117 0.022 0.000 1.088 35 I CA -1.246 60.071 61.300 0.029 0.000 1.397 35 I CB 0.148 38.204 38.000 0.093 0.000 1.414 35 I HN 0.332 8.510 8.210 -0.055 0.000 0.566 36 K N 1.418 121.832 120.400 0.023 0.000 2.482 36 K HA 0.565 5.002 4.320 0.009 -0.111 0.257 36 K C -0.109 176.493 176.600 0.003 0.000 0.969 36 K CA -2.130 54.164 56.287 0.012 0.000 0.842 36 K CB 3.525 36.033 32.500 0.012 0.000 1.359 36 K HN 0.463 8.730 8.250 0.029 0.000 0.441 37 G N -1.083 107.713 108.800 -0.006 0.000 2.179 37 G HA2 -0.394 3.562 3.960 -0.007 0.000 0.220 37 G HA3 -0.394 3.733 3.960 -0.011 -0.173 0.220 37 G C -1.218 173.662 174.900 -0.033 0.000 0.990 37 G CA 0.145 45.238 45.100 -0.013 0.000 0.646 37 G HN 0.128 8.416 8.290 -0.003 0.000 0.517 38 L N -1.516 119.669 121.223 -0.063 0.000 2.488 38 L HA 0.152 4.409 4.340 -0.139 0.000 0.249 38 L C 0.269 177.096 176.870 -0.072 0.000 1.151 38 L CA -0.690 54.063 54.840 -0.146 0.000 0.806 38 L CB 0.594 42.452 42.059 -0.335 0.000 1.261 38 L HN -0.868 7.333 8.230 -0.049 0.000 0.484 39 T N -1.953 112.574 114.554 -0.044 0.000 2.862 39 T HA 0.038 4.425 4.350 0.061 0.000 0.276 39 T C 0.103 174.931 174.700 0.214 0.000 0.974 39 T CA -1.716 60.438 62.100 0.089 0.000 0.966 39 T CB 1.287 70.229 68.868 0.124 0.000 1.072 39 T HN 0.228 8.387 8.240 -0.135 0.000 0.538 40 E N 1.076 121.391 120.200 0.191 0.000 2.451 40 E HA -0.278 4.479 4.350 0.167 -0.307 0.256 40 E C 0.719 177.471 176.600 0.254 0.000 1.294 40 E CA 1.538 58.049 56.400 0.186 0.000 1.005 40 E CB 0.837 30.598 29.700 0.102 0.000 0.990 40 E HN 0.219 8.660 8.360 0.135 0.000 0.505 41 G N -1.086 107.802 108.800 0.147 0.000 2.757 41 G HA2 -0.343 3.641 3.960 0.040 0.000 0.638 41 G HA3 -0.343 3.609 3.960 -0.013 0.000 0.638 41 G C -1.376 173.532 174.900 0.014 0.000 1.344 41 G CA -0.775 44.351 45.100 0.044 0.000 0.855 41 G HN -0.336 8.028 8.290 0.125 0.000 0.537 42 L N -0.054 121.137 121.223 -0.053 0.000 2.483 42 L HA -0.223 4.240 4.340 0.084 -0.072 0.276 42 L C -0.218 176.472 176.870 -0.300 0.000 1.213 42 L CA 0.931 55.749 54.840 -0.037 0.000 0.843 42 L CB 0.538 42.594 42.059 -0.004 0.000 1.107 42 L HN 0.127 8.331 8.230 -0.043 0.000 0.487 43 H N -1.286 117.904 119.070 0.199 0.000 2.768 43 H HA 0.173 4.915 4.556 0.120 -0.115 0.371 43 H C 0.525 175.944 175.328 0.153 0.000 1.151 43 H CA -1.186 54.973 56.048 0.185 0.000 1.165 43 H CB 4.281 34.199 29.762 0.258 0.000 1.722 43 H HN 0.087 8.537 8.280 0.283 0.000 0.543 44 G N 0.332 109.171 108.800 0.065 0.000 2.113 44 G HA2 -0.296 3.742 3.960 -0.167 0.000 0.263 44 G HA3 -0.296 3.727 3.960 -0.025 -0.078 0.263 44 G C -1.555 173.005 174.900 -0.565 0.000 0.954 44 G CA 1.390 46.392 45.100 -0.164 0.000 0.996 44 G HN 0.416 8.757 8.290 0.085 0.000 0.381 45 F N 6.849 126.431 119.950 -0.613 0.000 2.659 45 F HA 0.744 5.340 4.527 -0.234 -0.209 0.342 45 F C -1.422 174.032 175.800 -0.577 0.000 1.168 45 F CA -1.113 56.634 58.000 -0.421 0.000 1.003 45 F CB 2.754 41.707 39.000 -0.079 0.000 1.267 45 F HN 0.318 8.342 8.300 -0.460 0.000 0.463 46 H N 0.972 120.177 119.070 0.225 0.000 2.947 46 H HA 0.814 5.575 4.556 0.056 -0.171 0.290 46 H C -1.078 174.258 175.328 0.013 0.000 1.430 46 H CA -1.433 54.623 56.048 0.012 0.000 1.189 46 H CB 2.856 32.372 29.762 -0.410 0.000 1.875 46 H HN -0.090 8.074 8.280 -0.192 0.000 0.568 47 V N 0.427 120.319 119.914 -0.036 0.000 2.492 47 V HA -0.143 4.035 4.120 0.097 0.000 0.241 47 V C -1.598 174.510 176.094 0.022 0.000 1.041 47 V CA 0.978 63.279 62.300 0.002 0.000 1.057 47 V CB 1.371 33.184 31.823 -0.016 0.000 0.711 47 V HN -0.204 7.881 8.190 -0.176 0.000 0.468 48 H N -6.381 112.614 119.070 -0.126 0.000 4.272 48 H HA -0.408 4.235 4.556 -0.065 -0.126 0.250 48 H C 0.129 175.385 175.328 -0.121 0.000 0.566 48 H CA 1.759 57.760 56.048 -0.078 0.000 0.711 48 H CB -0.623 29.140 29.762 0.003 0.000 1.035 48 H HN -0.404 7.439 8.280 -0.728 0.000 0.338 49 E N 1.480 121.618 120.200 -0.103 0.000 2.011 49 E HA -0.022 4.188 4.350 -0.234 0.000 0.191 49 E C 0.677 177.060 176.600 -0.361 0.000 0.980 49 E CA 2.106 58.300 56.400 -0.343 0.000 0.814 49 E CB 1.235 30.576 29.700 -0.598 0.000 0.775 49 E HN -0.148 8.181 8.360 -0.051 0.000 0.454 50 F N -1.770 118.248 119.950 0.114 0.000 2.418 50 F HA 0.090 4.657 4.527 0.066 0.000 0.341 50 F C 1.760 177.593 175.800 0.054 0.000 1.120 50 F CA 0.682 58.726 58.000 0.074 0.000 1.232 50 F CB 0.204 39.242 39.000 0.064 0.000 1.175 50 F HN -0.026 7.997 8.300 -0.462 0.000 0.569 51 G N 0.112 109.034 108.800 0.203 0.000 2.464 51 G HA2 -0.314 3.665 3.960 0.079 0.000 0.217 51 G HA3 -0.314 3.780 3.960 0.088 -0.082 0.217 51 G C -0.790 174.171 174.900 0.102 0.000 1.138 51 G CA 0.377 45.544 45.100 0.112 0.000 0.793 51 G HN 0.400 8.845 8.290 0.259 0.000 0.539 52 D N -1.111 119.374 120.400 0.141 0.000 2.515 52 D HA -0.272 4.395 4.640 0.045 0.000 0.232 52 D C -0.786 175.542 176.300 0.046 0.000 1.157 52 D CA 0.453 54.498 54.000 0.076 0.000 0.871 52 D CB 0.523 41.349 40.800 0.044 0.000 1.200 52 D HN -0.403 8.076 8.370 0.213 0.019 0.466 53 N N 1.304 120.010 118.700 0.010 0.000 2.232 53 N HA 0.151 4.882 4.740 -0.016 0.000 0.240 53 N C 0.725 176.224 175.510 -0.019 0.000 1.307 53 N CA -0.138 52.905 53.050 -0.012 0.000 0.859 53 N CB 1.505 39.981 38.487 -0.019 0.000 1.260 53 N HN 0.086 8.469 8.380 0.005 0.000 0.501 54 T N 3.961 118.504 114.554 -0.019 0.000 2.759 54 T HA -0.351 3.986 4.350 -0.022 0.000 0.269 54 T C 0.833 175.517 174.700 -0.026 0.000 1.042 54 T CA 3.997 66.082 62.100 -0.024 0.000 1.140 54 T CB -0.310 68.540 68.868 -0.030 0.000 0.864 54 T HN 0.661 9.302 8.240 -0.015 -0.410 0.455 55 A N -0.821 121.983 122.820 -0.027 0.000 2.119 55 A HA 0.044 4.349 4.320 -0.025 0.000 0.216 55 A C -0.064 177.501 177.584 -0.031 0.000 1.152 55 A CA -0.104 51.917 52.037 -0.027 0.000 0.708 55 A CB 0.414 19.399 19.000 -0.026 0.000 0.805 55 A HN -0.177 7.946 8.150 -0.025 0.012 0.460 56 G N -2.924 105.856 108.800 -0.035 0.000 2.858 56 G HA2 -0.231 3.745 3.960 -0.040 0.000 0.272 56 G HA3 -0.231 3.706 3.960 -0.039 0.000 0.272 56 G C -0.875 173.990 174.900 -0.058 0.000 1.003 56 G CA -0.838 44.237 45.100 -0.042 0.000 1.241 56 G HN -0.413 7.667 8.290 -0.032 0.192 0.569 57 c N -0.379 118.179 118.600 -0.069 0.000 3.727 57 c HA -0.354 4.149 4.570 -0.112 0.000 0.293 57 c C -0.889 173.127 174.090 -0.123 0.000 1.339 57 c CA 0.621 56.885 56.329 -0.107 0.000 2.150 57 c CB -2.797 39.639 42.510 -0.124 0.000 1.383 57 c HN 0.375 8.571 8.230 -0.057 0.000 0.614 58 T N -3.309 111.190 114.554 -0.090 0.000 3.764 58 T HA -0.038 4.248 4.350 -0.108 0.000 0.300 58 T C 0.910 175.594 174.700 -0.027 0.000 0.943 58 T CA 1.536 63.591 62.100 -0.075 0.000 1.151 58 T CB 1.773 70.608 68.868 -0.055 0.000 1.116 58 T HN -0.179 8.023 8.240 -0.063 0.000 0.483 59 S N 4.194 119.892 115.700 -0.003 0.000 2.402 59 S HA -0.300 4.194 4.470 0.040 0.000 0.233 59 S C 1.330 176.015 174.600 0.141 0.000 1.030 59 S CA 2.979 61.200 58.200 0.036 0.000 1.003 59 S CB -0.588 62.608 63.200 -0.006 0.000 0.813 59 S HN 0.177 8.476 8.310 -0.019 0.000 0.477 60 A N 0.867 123.754 122.820 0.113 0.000 2.001 60 A HA -0.404 4.239 4.320 0.242 -0.178 0.224 60 A C -0.170 177.571 177.584 0.262 0.000 1.203 60 A CA 1.781 53.916 52.037 0.162 0.000 0.667 60 A CB 0.054 19.032 19.000 -0.037 0.000 0.823 60 A HN -0.426 7.738 8.150 0.036 0.007 0.473 61 G N -6.230 102.682 108.800 0.188 0.000 2.541 61 G HA2 -0.190 3.887 3.960 0.194 0.000 0.686 61 G HA3 -0.190 3.896 3.960 0.210 0.000 0.686 61 G C -2.915 172.028 174.900 0.071 0.000 1.286 61 G CA -0.887 44.317 45.100 0.172 0.000 0.894 61 G HN -0.454 7.876 8.290 0.089 0.013 0.575 62 P HA 0.130 4.567 4.420 0.030 0.000 0.307 62 P C -0.602 176.571 177.300 -0.211 0.000 1.306 62 P CA -0.793 62.139 63.100 -0.281 0.000 0.742 62 P CB 0.837 32.112 31.700 -0.708 0.000 1.349 63 H N -1.200 117.583 119.070 -0.479 0.000 2.983 63 H HA 0.063 4.350 4.556 -0.449 0.000 0.222 63 H C 0.179 175.253 175.328 -0.423 0.000 1.828 63 H CA -0.922 54.827 56.048 -0.499 0.000 1.309 63 H CB -1.699 27.733 29.762 -0.550 0.000 1.644 63 H HN 0.301 8.289 8.280 -0.486 0.000 0.561 64 F N 1.862 121.700 119.950 -0.186 0.000 2.727 64 F HA -0.044 4.366 4.527 -0.194 0.000 0.349 64 F C -0.527 175.141 175.800 -0.219 0.000 1.172 64 F CA -1.712 56.167 58.000 -0.201 0.000 1.355 64 F CB -2.735 36.166 39.000 -0.164 0.000 1.546 64 F HN -0.286 7.846 8.300 -0.156 0.075 0.596 65 N N 0.476 119.131 118.700 -0.076 0.000 2.395 65 N HA -0.099 4.588 4.740 -0.089 0.000 0.246 65 N C -0.658 174.823 175.510 -0.049 0.000 1.246 65 N CA -0.751 52.248 53.050 -0.084 0.000 0.879 65 N CB -0.036 38.398 38.487 -0.089 0.000 1.098 65 N HN -0.366 7.786 8.380 -0.185 0.118 0.444 66 P HA -0.077 4.315 4.420 -0.045 0.000 0.215 66 P C 0.346 177.632 177.300 -0.024 0.000 1.157 66 P CA 1.547 64.618 63.100 -0.048 0.000 0.859 66 P CB 0.180 31.841 31.700 -0.065 0.000 0.786 67 L N -5.632 115.580 121.223 -0.019 0.000 2.803 67 L HA 0.237 4.582 4.340 0.009 0.000 0.241 67 L C -1.134 175.772 176.870 0.060 0.000 1.404 67 L CA -1.063 53.784 54.840 0.012 0.000 1.211 67 L CB -1.954 40.107 42.059 0.003 0.000 1.585 67 L HN -0.404 7.800 8.230 -0.042 0.000 0.430 68 S N 1.081 116.817 115.700 0.060 0.000 2.611 68 S HA -0.244 4.446 4.470 0.175 -0.115 0.317 68 S C -0.464 174.209 174.600 0.122 0.000 1.208 68 S CA 1.393 59.661 58.200 0.112 0.000 1.217 68 S CB -0.163 63.081 63.200 0.073 0.000 1.085 68 S HN 0.005 8.240 8.310 0.028 0.092 0.529 69 R N 6.452 127.052 120.500 0.166 0.000 1.792 69 R HA 0.296 4.674 4.340 0.062 0.000 0.139 69 R C -0.826 175.518 176.300 0.072 0.000 2.091 69 R CA -0.214 55.937 56.100 0.085 0.000 1.697 69 R CB 1.807 32.134 30.300 0.044 0.000 1.340 69 R HN -0.017 8.424 8.270 0.285 0.000 0.481 70 K N -2.225 118.163 120.400 -0.020 0.000 2.523 70 K HA 0.341 4.683 4.320 0.036 0.000 0.257 70 K C -2.143 174.163 176.600 -0.490 0.000 0.932 70 K CA -1.401 54.826 56.287 -0.100 0.000 0.812 70 K CB 3.857 36.315 32.500 -0.070 0.000 1.326 70 K HN 0.016 8.117 8.250 -0.069 0.108 0.433 71 H N 3.618 122.277 119.070 -0.684 0.000 3.187 71 H HA -0.293 3.554 4.556 -1.458 -0.166 0.286 71 H C -0.401 174.719 175.328 -0.347 0.000 0.944 71 H CA 2.023 57.619 56.048 -0.754 0.000 1.429 71 H CB 0.396 29.992 29.762 -0.276 0.000 1.483 71 H HN -0.203 7.903 8.280 -0.118 0.103 0.555 72 G N 4.029 112.320 108.800 -0.849 0.000 3.321 72 G HA2 0.246 4.101 3.960 -0.432 0.000 0.169 72 G HA3 0.246 4.007 3.960 -0.331 0.000 0.169 72 G C -2.555 172.077 174.900 -0.447 0.000 1.153 72 G CA -0.202 44.591 45.100 -0.512 0.000 1.007 72 G HN -0.290 7.730 8.290 -0.902 -0.271 0.668 73 G N -2.176 106.493 108.800 -0.219 0.000 2.485 73 G HA2 0.239 4.253 3.960 -0.095 0.000 0.182 73 G HA3 0.239 4.153 3.960 -0.076 0.000 0.182 73 G C -1.788 173.076 174.900 -0.061 0.000 1.172 73 G CA 0.769 45.804 45.100 -0.110 0.000 0.996 73 G HN -0.523 7.659 8.290 -0.179 0.000 0.496 74 P HA -0.038 4.367 4.420 -0.025 0.000 0.239 74 P C -0.434 176.849 177.300 -0.028 0.000 1.184 74 P CA 0.901 63.987 63.100 -0.023 0.000 0.760 74 P CB -0.221 31.472 31.700 -0.012 0.000 0.884 75 K N -4.611 115.766 120.400 -0.039 0.000 2.356 75 K HA 0.115 4.418 4.320 -0.027 0.000 0.195 75 K C -0.672 175.898 176.600 -0.049 0.000 1.037 75 K CA 0.001 56.266 56.287 -0.038 0.000 1.014 75 K CB 0.247 32.725 32.500 -0.037 0.000 0.815 75 K HN -0.288 7.839 8.250 -0.051 0.093 0.507 76 D N -0.471 119.889 120.400 -0.066 0.000 2.477 76 D HA 0.204 4.810 4.640 -0.057 0.000 0.234 76 D C -1.216 175.048 176.300 -0.059 0.000 1.048 76 D CA -1.478 52.479 54.000 -0.072 0.000 0.959 76 D CB 3.218 43.951 40.800 -0.112 0.000 1.408 76 D HN -0.546 7.662 8.370 -0.073 0.119 0.496 77 E N 0.389 120.559 120.200 -0.049 0.000 2.230 77 E HA -0.154 4.178 4.350 -0.029 0.000 0.192 77 E C 0.545 177.119 176.600 -0.042 0.000 0.987 77 E CA 1.367 57.746 56.400 -0.036 0.000 0.841 77 E CB 0.377 30.062 29.700 -0.024 0.000 0.783 77 E HN 0.394 8.723 8.360 -0.052 0.000 0.481 78 E N -1.824 118.338 120.200 -0.064 0.000 2.427 78 E HA -0.079 4.247 4.350 -0.038 0.000 0.196 78 E C 0.219 176.752 176.600 -0.112 0.000 1.028 78 E CA 0.147 56.504 56.400 -0.071 0.000 0.864 78 E CB 0.280 29.933 29.700 -0.078 0.000 0.813 78 E HN -0.100 8.647 8.360 -0.073 -0.430 0.514 79 R N -2.264 118.153 120.500 -0.139 0.000 2.474 79 R HA -0.360 3.947 4.340 -0.317 -0.157 0.275 79 R C 0.043 176.310 176.300 -0.057 0.000 0.945 79 R CA 0.801 56.799 56.100 -0.170 0.000 1.115 79 R CB -0.869 29.373 30.300 -0.098 0.000 0.874 79 R HN -0.217 7.919 8.270 -0.116 0.064 0.421 80 H N 2.273 121.338 119.070 -0.007 0.000 2.654 80 H HA -0.076 4.626 4.556 0.011 -0.140 0.376 80 H C 1.417 176.739 175.328 -0.011 0.000 1.503 80 H CA -1.038 55.018 56.048 0.014 0.000 1.464 80 H CB 0.720 30.524 29.762 0.069 0.000 1.565 80 H HN 0.133 8.668 8.280 -0.208 -0.380 0.614 81 V N 1.322 121.300 119.914 0.108 0.000 3.394 81 V HA -0.242 3.894 4.120 0.026 0.000 0.340 81 V C -0.890 175.230 176.094 0.044 0.000 1.174 81 V CA 0.184 62.502 62.300 0.029 0.000 1.368 81 V CB -2.739 29.057 31.823 -0.044 0.000 1.111 81 V HN 0.608 8.858 8.190 0.100 0.000 0.420 82 G N 0.651 109.490 108.800 0.066 0.000 2.519 82 G HA2 -0.074 3.934 3.960 0.080 0.000 0.229 82 G HA3 -0.074 3.949 3.960 0.106 0.000 0.229 82 G C -1.962 172.999 174.900 0.102 0.000 1.333 82 G CA -0.316 44.836 45.100 0.086 0.000 0.939 82 G HN -0.264 7.962 8.290 0.079 0.112 0.501 83 D N 1.966 122.432 120.400 0.110 0.000 2.374 83 D HA 0.256 5.087 4.640 0.319 0.000 0.240 83 D C 0.167 176.560 176.300 0.156 0.000 1.229 83 D CA 0.106 54.218 54.000 0.187 0.000 0.895 83 D CB -0.390 40.449 40.800 0.066 0.000 1.046 83 D HN -0.631 7.787 8.370 0.079 0.000 0.498 84 L N 1.998 123.342 121.223 0.202 0.000 2.156 84 L HA -0.344 4.051 4.340 0.092 0.000 0.208 84 L C 1.138 178.105 176.870 0.160 0.000 1.095 84 L CA 1.401 56.331 54.840 0.151 0.000 0.770 84 L CB 0.097 42.259 42.059 0.172 0.000 0.914 84 L HN 0.331 8.716 8.230 0.258 0.000 0.439 85 G N -3.173 105.780 108.800 0.255 0.000 3.298 85 G HA2 -0.446 3.934 3.960 0.426 0.000 0.260 85 G HA3 -0.446 3.610 3.960 0.159 0.000 0.260 85 G C -1.985 173.059 174.900 0.239 0.000 1.681 85 G CA 0.395 45.657 45.100 0.269 0.000 1.094 85 G HN 0.328 8.812 8.290 0.324 0.000 0.575 86 N N 4.912 123.715 118.700 0.172 0.000 2.531 86 N HA 0.556 5.564 4.740 0.178 -0.161 0.268 86 N C -0.865 174.726 175.510 0.136 0.000 1.023 86 N CA -0.675 52.466 53.050 0.151 0.000 0.896 86 N CB 1.822 40.366 38.487 0.095 0.000 1.233 86 N HN -0.250 8.208 8.380 0.131 0.000 0.512 87 V N -0.082 119.946 119.914 0.190 0.000 2.540 87 V HA 0.525 4.684 4.120 0.065 0.000 0.302 87 V C -1.096 175.088 176.094 0.150 0.000 1.035 87 V CA -2.383 59.979 62.300 0.103 0.000 0.873 87 V CB 2.786 34.590 31.823 -0.033 0.000 0.992 87 V HN -0.221 8.162 8.190 0.322 0.000 0.428 88 T N 7.494 122.106 114.554 0.097 0.000 2.779 88 T HA -0.058 4.508 4.350 0.134 -0.136 0.296 88 T C -0.415 174.363 174.700 0.130 0.000 0.938 88 T CA 0.746 62.913 62.100 0.113 0.000 1.119 88 T CB -0.193 68.713 68.868 0.063 0.000 0.891 88 T HN 0.419 8.695 8.240 0.060 0.000 0.526 89 A N 7.605 130.553 122.820 0.213 0.000 2.301 89 A HA 0.117 4.643 4.320 0.101 -0.145 0.298 89 A C -1.498 176.152 177.584 0.111 0.000 1.185 89 A CA -1.675 50.457 52.037 0.158 0.000 0.830 89 A CB 1.740 20.854 19.000 0.189 0.000 1.112 89 A HN 0.826 9.032 8.150 0.291 0.119 0.508 90 D N 3.896 124.336 120.400 0.068 0.000 2.352 90 D HA -0.180 4.490 4.640 0.050 0.000 0.238 90 D C 2.109 178.442 176.300 0.055 0.000 1.286 90 D CA -0.101 53.930 54.000 0.051 0.000 0.923 90 D CB 1.910 42.730 40.800 0.034 0.000 1.146 90 D HN 0.179 8.465 8.370 0.055 0.117 0.471 91 K N -1.021 119.406 120.400 0.044 0.000 2.173 91 K HA -0.384 3.964 4.320 0.048 0.000 0.207 91 K C 0.517 177.138 176.600 0.034 0.000 1.046 91 K CA 3.067 59.378 56.287 0.040 0.000 0.929 91 K CB -0.484 32.034 32.500 0.030 0.000 0.720 91 K HN 0.296 8.568 8.250 0.037 0.000 0.453 92 D N -2.994 117.423 120.400 0.028 0.000 2.355 92 D HA -0.047 4.604 4.640 0.019 0.000 0.218 92 D C 0.382 176.693 176.300 0.018 0.000 1.004 92 D CA 0.150 54.162 54.000 0.021 0.000 0.880 92 D CB 0.238 41.048 40.800 0.017 0.000 0.911 92 D HN -0.349 8.147 8.370 0.029 -0.109 0.528 93 G N -1.101 107.713 108.800 0.023 0.000 2.176 93 G HA2 -0.349 3.639 3.960 0.008 0.000 0.253 93 G HA3 -0.349 3.744 3.960 -0.007 -0.138 0.253 93 G C -0.896 174.011 174.900 0.011 0.000 0.979 93 G CA 0.480 45.584 45.100 0.008 0.000 0.641 93 G HN 0.247 8.360 8.290 0.036 0.199 0.530 94 V N 2.593 122.520 119.914 0.020 0.000 2.381 94 V HA 0.014 4.354 4.120 0.014 -0.211 0.257 94 V C -0.932 175.176 176.094 0.023 0.000 1.057 94 V CA -0.045 62.266 62.300 0.018 0.000 1.013 94 V CB -1.192 30.641 31.823 0.017 0.000 1.069 94 V HN -0.587 7.556 8.190 0.023 0.060 0.484 95 A N 9.030 131.858 122.820 0.013 0.000 2.253 95 A HA 0.417 4.917 4.320 0.019 -0.169 0.316 95 A C -1.925 175.632 177.584 -0.044 0.000 1.327 95 A CA -1.894 50.140 52.037 -0.005 0.000 0.917 95 A CB 2.116 21.114 19.000 -0.003 0.000 1.162 95 A HN 0.846 8.889 8.150 0.007 0.111 0.535 96 D N 5.189 125.574 120.400 -0.024 0.000 2.277 96 D HA 0.290 5.071 4.640 -0.005 -0.144 0.249 96 D C -0.604 175.672 176.300 -0.040 0.000 1.134 96 D CA -0.285 53.705 54.000 -0.017 0.000 0.863 96 D CB 1.514 42.313 40.800 -0.001 0.000 1.143 96 D HN 0.168 8.532 8.370 -0.010 0.000 0.458 97 V N 6.905 126.801 119.914 -0.031 0.000 2.459 97 V HA 0.222 4.313 4.120 -0.048 0.000 0.295 97 V C -1.431 174.709 176.094 0.077 0.000 1.029 97 V CA -1.418 60.868 62.300 -0.023 0.000 0.874 97 V CB 1.925 33.698 31.823 -0.084 0.000 0.985 97 V HN 0.740 8.826 8.190 0.005 0.107 0.438 98 S N 5.504 121.239 115.700 0.058 0.000 2.564 98 S HA 0.179 4.767 4.470 0.195 0.000 0.141 98 S C -1.618 173.008 174.600 0.043 0.000 1.474 98 S CA -0.220 58.031 58.200 0.085 0.000 1.236 98 S CB 0.003 63.214 63.200 0.019 0.000 1.481 98 S HN 0.460 8.783 8.310 0.020 0.000 0.397 99 I N 2.610 123.204 120.570 0.039 0.000 2.750 99 I HA 0.275 4.445 4.170 0.000 0.000 0.308 99 I C -2.028 174.085 176.117 -0.007 0.000 1.016 99 I CA -1.779 59.522 61.300 0.002 0.000 1.098 99 I CB 4.297 42.288 38.000 -0.015 0.000 1.279 99 I HN -0.641 7.605 8.210 0.059 0.000 0.454 100 E N 1.368 121.554 120.200 -0.022 0.000 2.293 100 E HA 0.596 5.072 4.350 -0.067 -0.166 0.270 100 E C -1.699 174.869 176.600 -0.053 0.000 0.879 100 E CA -1.892 54.486 56.400 -0.036 0.000 0.756 100 E CB 3.320 33.019 29.700 -0.001 0.000 1.208 100 E HN -0.062 8.285 8.360 -0.021 0.000 0.428 101 D N 3.248 123.602 120.400 -0.078 0.000 2.787 101 D HA 0.417 5.033 4.640 -0.042 0.000 0.246 101 D C -1.059 175.216 176.300 -0.041 0.000 1.150 101 D CA -0.085 53.877 54.000 -0.063 0.000 0.864 101 D CB 4.300 45.046 40.800 -0.090 0.000 1.481 101 D HN 0.625 8.932 8.370 -0.104 0.000 0.509 102 S N 2.369 118.059 115.700 -0.018 0.000 2.460 102 S HA 0.225 4.691 4.470 -0.006 0.000 0.211 102 S C -1.030 173.578 174.600 0.014 0.000 1.312 102 S CA 0.005 58.203 58.200 -0.004 0.000 1.256 102 S CB -0.649 62.549 63.200 -0.003 0.000 1.086 102 S HN 0.402 8.703 8.310 -0.016 0.000 0.507 103 V N 0.392 120.322 119.914 0.028 0.000 3.837 103 V HA -0.054 4.111 4.120 0.074 0.000 0.182 103 V C -0.999 175.175 176.094 0.134 0.000 1.356 103 V CA 0.910 63.250 62.300 0.066 0.000 1.260 103 V CB 0.815 32.664 31.823 0.045 0.000 1.287 103 V HN -0.310 7.838 8.190 0.015 0.051 0.572 104 I N -2.355 118.282 120.570 0.111 0.000 3.381 104 I HA -0.102 4.240 4.170 0.288 0.000 0.275 104 I C -1.343 174.861 176.117 0.145 0.000 1.252 104 I CA 0.502 61.906 61.300 0.173 0.000 1.292 104 I CB 0.178 38.251 38.000 0.121 0.000 1.396 104 I HN -0.361 7.882 8.210 0.055 0.000 0.637 105 S N 0.866 116.660 115.700 0.157 0.000 2.750 105 S HA 0.232 4.717 4.470 0.025 0.000 0.276 105 S C 0.127 174.777 174.600 0.083 0.000 1.165 105 S CA -0.984 57.246 58.200 0.051 0.000 1.047 105 S CB 2.025 65.167 63.200 -0.097 0.000 1.056 105 S HN -0.026 8.421 8.310 0.227 0.000 0.481 106 L N 6.209 127.478 121.223 0.077 0.000 2.051 106 L HA -0.237 4.183 4.340 0.134 0.000 0.214 106 L C 0.010 176.915 176.870 0.057 0.000 1.076 106 L CA 3.135 58.029 54.840 0.089 0.000 0.758 106 L CB 0.356 42.459 42.059 0.073 0.000 0.890 106 L HN 0.597 8.860 8.230 0.056 0.000 0.433 107 S N -5.317 110.402 115.700 0.031 0.000 2.618 107 S HA 0.067 4.554 4.470 0.028 0.000 0.277 107 S C -0.328 174.267 174.600 -0.009 0.000 1.138 107 S CA -0.416 57.794 58.200 0.018 0.000 0.844 107 S CB 1.290 64.499 63.200 0.014 0.000 1.127 107 S HN -0.594 7.720 8.310 0.021 0.008 0.474 108 G N 5.535 114.326 108.800 -0.015 0.000 1.701 108 G HA2 -0.113 3.825 3.960 -0.035 0.000 0.057 108 G HA3 -0.113 3.795 3.960 -0.086 0.000 0.057 108 G C -1.374 173.504 174.900 -0.035 0.000 1.314 108 G CA 0.514 45.586 45.100 -0.046 0.000 1.162 108 G HN 0.237 8.528 8.290 0.002 0.000 0.358 109 D N 1.188 121.548 120.400 -0.067 0.000 2.929 109 D HA 0.094 4.752 4.640 0.030 0.000 0.291 109 D C 0.318 176.697 176.300 0.131 0.000 1.086 109 D CA 0.577 54.581 54.000 0.007 0.000 0.971 109 D CB 0.482 41.264 40.800 -0.030 0.000 1.275 109 D HN 0.286 8.570 8.370 -0.144 0.000 0.469 110 H N 0.095 119.179 119.070 0.023 0.000 2.395 110 H HA -0.018 4.552 4.556 0.023 0.000 0.299 110 H C 0.146 175.492 175.328 0.030 0.000 1.070 110 H CA 0.101 56.165 56.048 0.026 0.000 1.356 110 H CB 0.186 29.966 29.762 0.029 0.000 1.401 110 H HN -0.315 7.856 8.280 -0.181 0.000 0.524 111 S N -1.230 114.556 115.700 0.144 0.000 3.524 111 S HA -0.332 4.391 4.470 0.070 -0.211 0.377 111 S C 0.478 175.133 174.600 0.091 0.000 0.949 111 S CA 0.580 58.833 58.200 0.088 0.000 1.264 111 S CB -1.350 61.888 63.200 0.064 0.000 0.918 111 S HN -0.250 8.128 8.310 0.113 0.000 0.517 112 I N -2.438 118.202 120.570 0.115 0.000 2.553 112 I HA -0.015 4.207 4.170 0.087 0.000 0.295 112 I C -1.791 174.367 176.117 0.067 0.000 1.128 112 I CA 0.593 61.958 61.300 0.109 0.000 2.128 112 I CB -2.524 35.573 38.000 0.162 0.000 1.543 112 I HN 0.162 8.453 8.210 0.135 0.000 0.970 113 I N 3.515 124.108 120.570 0.037 0.000 3.523 113 I HA 0.170 4.326 4.170 -0.023 0.000 0.244 113 I C 1.215 177.329 176.117 -0.004 0.000 1.110 113 I CA 0.421 61.723 61.300 0.003 0.000 1.517 113 I CB 0.638 38.645 38.000 0.013 0.000 1.505 113 I HN 0.378 8.528 8.210 0.049 0.090 0.460 114 G N 0.215 109.025 108.800 0.018 0.000 3.353 114 G HA2 -0.080 3.888 3.960 0.014 0.000 0.247 114 G HA3 -0.080 3.903 3.960 0.039 0.000 0.247 114 G C -1.494 173.429 174.900 0.038 0.000 1.025 114 G CA -0.225 44.891 45.100 0.026 0.000 1.863 114 G HN 0.229 8.536 8.290 0.028 0.000 0.635 115 R N -1.331 119.181 120.500 0.020 0.000 2.828 115 R HA 0.433 4.799 4.340 0.043 0.000 0.264 115 R C -0.702 175.612 176.300 0.022 0.000 1.022 115 R CA -2.434 53.683 56.100 0.028 0.000 1.021 115 R CB 2.707 33.021 30.300 0.024 0.000 1.163 115 R HN -0.258 7.925 8.270 -0.004 0.085 0.494 116 T N 3.187 117.774 114.554 0.054 0.000 2.853 116 T HA 0.339 4.868 4.350 0.002 -0.177 0.317 116 T C -0.874 173.871 174.700 0.075 0.000 1.059 116 T CA -0.053 62.069 62.100 0.036 0.000 0.954 116 T CB 0.278 69.155 68.868 0.015 0.000 0.994 116 T HN -0.211 8.081 8.240 0.087 0.000 0.479 117 L N 8.798 130.038 121.223 0.029 0.000 2.499 117 L HA 0.026 4.674 4.340 0.136 -0.227 0.273 117 L C -1.038 175.853 176.870 0.036 0.000 1.195 117 L CA 0.202 55.084 54.840 0.069 0.000 0.882 117 L CB -0.095 41.983 42.059 0.031 0.000 1.133 117 L HN 0.787 9.005 8.230 -0.019 0.000 0.483 118 V N 5.256 125.200 119.914 0.050 0.000 2.540 118 V HA 0.333 4.489 4.120 -0.180 -0.144 0.302 118 V C -1.667 174.225 176.094 -0.336 0.000 1.035 118 V CA -1.040 61.181 62.300 -0.132 0.000 0.873 118 V CB 2.930 34.653 31.823 -0.168 0.000 0.992 118 V HN -0.099 8.185 8.190 0.157 0.000 0.428 119 V N 6.735 126.377 119.914 -0.452 0.000 2.406 119 V HA 0.648 4.016 4.120 -1.585 -0.199 0.272 119 V C -1.522 174.363 176.094 -0.349 0.000 1.043 119 V CA -2.716 59.149 62.300 -0.726 0.000 0.915 119 V CB 1.104 32.691 31.823 -0.392 0.000 0.988 119 V HN 0.469 8.478 8.190 -0.301 0.000 0.466 120 H N 8.420 127.306 119.070 -0.305 0.000 2.544 120 H HA 0.499 5.135 4.556 -0.041 -0.104 0.342 120 H C 0.600 176.000 175.328 0.120 0.000 1.185 120 H CA -0.752 55.268 56.048 -0.048 0.000 1.264 120 H CB 2.984 32.768 29.762 0.036 0.000 1.607 120 H HN 0.554 8.609 8.280 -0.178 0.119 0.550 121 E N 2.102 122.459 120.200 0.262 0.000 2.017 121 E HA -0.243 4.328 4.350 0.369 0.000 0.193 121 E C 0.229 176.941 176.600 0.186 0.000 0.997 121 E CA 2.216 58.779 56.400 0.272 0.000 0.804 121 E CB 0.618 30.405 29.700 0.145 0.000 0.757 121 E HN 0.195 8.684 8.360 0.214 0.000 0.448 122 K N -2.049 118.403 120.400 0.087 0.000 2.132 122 K HA 0.233 4.488 4.320 -0.109 0.000 0.241 122 K C -0.942 175.621 176.600 -0.062 0.000 1.000 122 K CA -1.509 54.760 56.287 -0.030 0.000 0.911 122 K CB 1.812 34.312 32.500 -0.001 0.000 1.093 122 K HN -0.093 8.238 8.250 0.134 0.000 0.460 123 A N -0.136 122.632 122.820 -0.088 0.000 2.445 123 A HA -0.167 4.141 4.320 -0.020 0.000 0.242 123 A C 0.038 177.627 177.584 0.008 0.000 1.075 123 A CA 0.307 52.323 52.037 -0.034 0.000 0.777 123 A CB 0.381 19.360 19.000 -0.035 0.000 1.013 123 A HN 0.214 8.308 8.150 -0.093 0.000 0.493 124 D N 2.274 122.714 120.400 0.067 0.000 2.358 124 D HA 0.055 4.703 4.640 0.014 0.000 0.244 124 D C -0.172 176.170 176.300 0.071 0.000 1.163 124 D CA -0.716 53.336 54.000 0.088 0.000 0.945 124 D CB 0.509 41.477 40.800 0.281 0.000 1.152 124 D HN 0.076 8.889 8.370 0.103 -0.381 0.451 125 D N -0.260 120.178 120.400 0.062 0.000 2.347 125 D HA -0.091 4.567 4.640 0.030 0.000 0.215 125 D C 0.904 177.244 176.300 0.066 0.000 0.976 125 D CA 1.068 55.097 54.000 0.049 0.000 0.884 125 D CB 0.453 41.269 40.800 0.026 0.000 0.915 125 D HN 0.321 8.692 8.370 0.039 0.022 0.526 126 L N -3.413 117.886 121.223 0.126 0.000 3.833 126 L HA -0.389 3.888 4.340 -0.105 0.000 0.447 126 L C 0.487 177.344 176.870 -0.022 0.000 1.213 126 L CA 1.105 55.950 54.840 0.009 0.000 0.801 126 L CB -2.821 39.217 42.059 -0.036 0.000 1.676 126 L HN 0.353 8.636 8.230 0.214 0.075 0.883 127 G N -5.216 103.639 108.800 0.091 0.000 2.258 127 G HA2 -0.429 3.830 3.960 0.088 0.000 0.233 127 G HA3 -0.429 3.585 3.960 -0.029 -0.071 0.233 127 G C 0.513 175.423 174.900 0.016 0.000 1.006 127 G CA 0.443 45.565 45.100 0.037 0.000 0.620 127 G HN 0.444 8.863 8.290 0.242 0.015 0.511 128 K N 0.759 121.166 120.400 0.011 0.000 2.525 128 K HA -0.132 4.186 4.320 -0.004 0.000 0.192 128 K C 1.067 177.668 176.600 0.002 0.000 1.029 128 K CA 0.684 56.972 56.287 0.002 0.000 1.029 128 K CB -0.250 32.249 32.500 -0.001 0.000 0.814 128 K HN -0.357 7.720 8.250 0.017 0.183 0.503 129 G N -2.818 105.984 108.800 0.003 0.000 2.442 129 G HA2 -0.216 3.801 3.960 -0.005 0.000 0.219 129 G HA3 -0.216 3.738 3.960 -0.010 0.000 0.219 129 G C 0.459 175.357 174.900 -0.005 0.000 1.141 129 G CA 0.194 45.292 45.100 -0.004 0.000 0.763 129 G HN -0.274 7.951 8.290 0.010 0.071 0.554 130 G N -0.402 108.396 108.800 -0.003 0.000 2.273 130 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.280 130 G HA3 -0.388 3.571 3.960 -0.002 0.000 0.280 130 G C -1.289 173.609 174.900 -0.004 0.000 1.047 130 G CA -0.094 45.005 45.100 -0.002 0.000 0.869 130 G HN -0.280 8.000 8.290 -0.001 0.009 0.502 131 N N -1.543 117.152 118.700 -0.008 0.000 2.380 131 N HA 0.190 4.926 4.740 -0.007 0.000 0.290 131 N C -0.670 174.832 175.510 -0.012 0.000 1.236 131 N CA -1.616 51.427 53.050 -0.011 0.000 0.780 131 N CB 2.766 41.242 38.487 -0.019 0.000 1.438 131 N HN -0.351 8.024 8.380 -0.008 0.000 0.491 132 E N 1.286 121.479 120.200 -0.012 0.000 2.070 132 E HA -0.345 4.007 4.350 0.003 0.000 0.197 132 E C 1.874 178.453 176.600 -0.034 0.000 1.004 132 E CA 3.983 60.377 56.400 -0.010 0.000 0.805 132 E CB 0.020 29.718 29.700 -0.004 0.000 0.744 132 E HN 0.570 8.924 8.360 -0.010 0.000 0.451 133 E N -1.369 118.797 120.200 -0.057 0.000 2.118 133 E HA -0.233 4.036 4.350 -0.135 0.000 0.195 133 E C 2.031 178.556 176.600 -0.125 0.000 0.992 133 E CA 2.833 59.168 56.400 -0.107 0.000 0.804 133 E CB -0.827 28.813 29.700 -0.101 0.000 0.741 133 E HN 0.334 8.668 8.360 -0.044 0.000 0.458 134 S N -4.088 111.572 115.700 -0.067 0.000 2.383 134 S HA -0.219 4.300 4.470 -0.062 -0.086 0.229 134 S C 1.908 176.507 174.600 -0.000 0.000 1.030 134 S CA 3.049 61.226 58.200 -0.038 0.000 1.002 134 S CB -0.566 62.628 63.200 -0.010 0.000 0.829 134 S HN -0.798 7.344 8.310 -0.045 0.141 0.467 135 T N 0.806 115.366 114.554 0.010 0.000 3.148 135 T HA -0.084 4.310 4.350 0.074 0.000 0.253 135 T C -0.365 174.425 174.700 0.150 0.000 1.134 135 T CA 0.470 62.613 62.100 0.071 0.000 1.051 135 T CB -0.480 68.428 68.868 0.068 0.000 0.959 135 T HN -0.557 7.661 8.240 -0.007 0.018 0.525 136 K N -0.675 119.713 120.400 -0.021 0.000 2.557 136 K HA 0.246 4.577 4.320 0.018 0.000 0.246 136 K C 0.715 176.865 176.600 -0.751 0.000 1.206 136 K CA 0.938 57.111 56.287 -0.191 0.000 0.820 136 K CB 1.670 34.008 32.500 -0.269 0.000 1.588 136 K HN 0.077 8.044 8.250 -0.114 0.215 0.409 137 T N -4.558 109.433 114.554 -0.938 0.000 3.092 137 T HA 0.181 3.272 4.350 -2.097 0.000 0.258 137 T C 1.127 175.169 174.700 -1.097 0.000 1.031 137 T CA -0.929 60.358 62.100 -1.356 0.000 0.925 137 T CB 2.158 70.509 68.868 -0.861 0.000 1.036 137 T HN 0.043 8.311 8.240 -0.589 -0.381 0.544 138 G N 3.356 111.721 108.800 -0.724 0.000 5.353 138 G HA2 -0.450 3.646 3.960 -0.009 0.000 0.283 138 G HA3 -0.450 3.437 3.960 -0.123 0.000 0.283 138 G C -1.004 173.806 174.900 -0.150 0.000 1.457 138 G CA 1.133 46.097 45.100 -0.227 0.000 0.951 138 G HN 0.559 8.470 8.290 -0.553 0.048 0.731 139 N N 1.289 119.898 118.700 -0.153 0.000 3.262 139 N HA -0.054 4.627 4.740 -0.099 0.000 0.168 139 N C -1.314 174.153 175.510 -0.072 0.000 1.135 139 N CA 0.710 53.706 53.050 -0.091 0.000 2.492 139 N CB 0.208 38.669 38.487 -0.045 0.000 1.319 139 N HN -0.170 8.024 8.380 -0.215 0.057 0.744 140 A N -0.571 122.174 122.820 -0.125 0.000 2.168 140 A HA -0.016 4.541 4.320 -0.052 -0.269 0.215 140 A C -0.443 177.171 177.584 0.050 0.000 1.152 140 A CA 1.153 53.130 52.037 -0.100 0.000 0.716 140 A CB 0.657 19.406 19.000 -0.418 0.000 0.794 140 A HN -0.504 7.515 8.150 -0.218 0.000 0.465 141 G N -3.756 105.079 108.800 0.059 0.000 2.741 141 G HA2 -0.398 3.594 3.960 0.054 0.000 0.222 141 G HA3 -0.398 3.617 3.960 0.091 0.000 0.222 141 G C -1.489 173.538 174.900 0.212 0.000 1.364 141 G CA -0.852 44.309 45.100 0.101 0.000 0.866 141 G HN -0.261 7.971 8.290 -0.002 0.057 0.555 142 S N 0.697 116.466 115.700 0.116 0.000 2.572 142 S HA -0.186 4.308 4.470 0.040 0.000 0.267 142 S C 0.159 174.737 174.600 -0.037 0.000 1.361 142 S CA 1.347 59.577 58.200 0.049 0.000 1.009 142 S CB 0.309 63.510 63.200 0.001 0.000 0.888 142 S HN 0.101 8.454 8.310 0.072 0.000 0.553 143 R N 0.610 120.972 120.500 -0.230 0.000 2.242 143 R HA -0.129 3.719 4.340 -0.820 0.000 0.334 143 R C 0.181 176.339 176.300 -0.236 0.000 1.071 143 R CA 0.460 56.293 56.100 -0.445 0.000 0.922 143 R CB -0.951 29.106 30.300 -0.406 0.000 1.023 143 R HN 0.466 8.645 8.270 -0.153 0.000 0.458 144 L N 3.121 124.223 121.223 -0.201 0.000 2.102 144 L HA -0.008 4.284 4.340 -0.081 0.000 0.202 144 L C -0.102 176.701 176.870 -0.113 0.000 1.076 144 L CA 1.441 56.215 54.840 -0.109 0.000 0.761 144 L CB 0.328 42.348 42.059 -0.064 0.000 0.921 144 L HN -0.064 8.018 8.230 -0.245 0.000 0.444 145 A N -6.826 115.908 122.820 -0.143 0.000 2.587 145 A HA 0.312 4.642 4.320 -0.098 -0.069 0.293 145 A C -2.762 174.738 177.584 -0.140 0.000 1.087 145 A CA -0.967 51.002 52.037 -0.113 0.000 0.692 145 A CB 2.814 21.771 19.000 -0.072 0.000 1.291 145 A HN -0.503 7.530 8.150 -0.194 0.000 0.407 146 c N -3.883 114.655 118.600 -0.103 0.000 3.288 146 c HA 1.052 5.690 4.570 -0.097 -0.126 0.318 146 c C -1.524 172.531 174.090 -0.058 0.000 1.356 146 c CA -2.669 53.601 56.329 -0.098 0.000 1.359 146 c CB 3.658 46.088 42.510 -0.134 0.000 1.688 146 c HN 0.715 8.802 8.230 -0.080 0.095 0.467 147 G N -1.007 107.765 108.800 -0.046 0.000 2.718 147 G HA2 0.628 4.570 3.960 -0.040 0.000 0.295 147 G HA3 0.628 4.680 3.960 -0.039 -0.116 0.295 147 G C -3.367 171.505 174.900 -0.047 0.000 1.421 147 G CA 0.161 45.236 45.100 -0.042 0.000 0.902 147 G HN 0.702 8.965 8.290 -0.045 0.000 0.501 148 V N 1.331 121.216 119.914 -0.048 0.000 2.630 148 V HA 0.766 5.069 4.120 -0.048 -0.211 0.305 148 V C 0.435 176.482 176.094 -0.078 0.000 1.046 148 V CA -1.807 60.464 62.300 -0.049 0.000 0.934 148 V CB 1.814 33.621 31.823 -0.027 0.000 1.003 148 V HN 0.187 8.349 8.190 -0.046 0.000 0.451 149 I N 4.181 124.690 120.570 -0.102 0.000 2.479 149 I HA -0.210 3.883 4.170 -0.179 -0.031 0.226 149 I C 1.285 177.347 176.117 -0.091 0.000 1.060 149 I CA 1.866 63.081 61.300 -0.142 0.000 1.380 149 I CB 0.622 38.505 38.000 -0.195 0.000 1.192 149 I HN -0.284 7.873 8.210 -0.088 0.000 0.411 150 G N -2.192 106.568 108.800 -0.066 0.000 2.138 150 G HA2 -0.259 3.684 3.960 -0.028 0.000 0.193 150 G HA3 -0.259 3.679 3.960 -0.037 0.000 0.193 150 G C -0.672 174.207 174.900 -0.034 0.000 0.998 150 G CA -0.349 44.727 45.100 -0.040 0.000 0.668 150 G HN -0.078 8.171 8.290 -0.068 0.000 0.516 151 I N -5.609 114.936 120.570 -0.041 0.000 9.142 151 I HA -0.591 3.559 4.170 -0.033 0.000 0.126 151 I C -0.931 175.165 176.117 -0.035 0.000 1.859 151 I CA 1.029 62.310 61.300 -0.031 0.000 2.052 151 I CB -0.583 37.409 38.000 -0.014 0.000 3.947 151 I HN -0.732 7.449 8.210 -0.049 0.000 0.174 152 A N 5.620 128.421 122.820 -0.032 0.000 1.988 152 A HA 0.081 4.385 4.320 -0.027 0.000 0.201 152 A C -0.664 176.913 177.584 -0.012 0.000 1.410 152 A CA 0.977 52.998 52.037 -0.027 0.000 0.832 152 A CB 2.191 21.170 19.000 -0.035 0.000 0.981 152 A HN 0.605 8.647 8.150 -0.029 0.091 0.492 153 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 153 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 153 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 153 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 153 Q HN 0.000 8.169 8.270 -0.011 0.095 0.481