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 2ebm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMTD YGEEQRNELE ALESIYPDSF TVLSENPPSF TITVTSEAGE DATA SEQUENCE NDETVQTTLK FTYSEKYPDE APLYEIFSQE NLEDNDVSDI LKLLALQAEE DATA SEQUENCE NLGMVMIFTL VTAVQEKLNE IVDQIKTR 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 3.950 3.960 -0.016 0.000 0.244 1 G C 0.000 174.890 174.900 -0.017 0.000 0.946 1 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 2 S N 2.085 117.774 115.700 -0.018 0.000 2.576 2 S HA 0.027 4.486 4.470 -0.017 0.000 0.276 2 S C 0.510 175.100 174.600 -0.015 0.000 1.339 2 S CA -0.329 57.861 58.200 -0.017 0.000 1.039 2 S CB 1.810 64.998 63.200 -0.019 0.000 0.902 2 S HN -0.165 8.134 8.310 -0.020 0.000 0.516 3 S N 3.521 119.213 115.700 -0.014 0.000 2.519 3 S HA -0.122 4.341 4.470 -0.012 0.000 0.320 3 S C 0.435 175.027 174.600 -0.013 0.000 1.179 3 S CA 1.046 59.239 58.200 -0.013 0.000 1.173 3 S CB -0.412 62.781 63.200 -0.012 0.000 1.224 3 S HN 0.268 8.569 8.310 -0.015 0.000 0.542 4 G N 6.086 114.878 108.800 -0.013 0.000 1.829 4 G HA2 -0.185 3.768 3.960 -0.011 0.000 0.214 4 G HA3 -0.185 3.766 3.960 -0.014 0.000 0.214 4 G C -0.790 174.101 174.900 -0.014 0.000 1.627 4 G CA -0.391 44.702 45.100 -0.013 0.000 1.390 4 G HN -0.118 8.164 8.290 -0.012 0.000 0.458 5 S N 1.302 116.992 115.700 -0.017 0.000 3.425 5 S HA -0.434 4.022 4.470 -0.022 0.000 0.377 5 S C -1.641 172.950 174.600 -0.015 0.000 0.989 5 S CA -0.120 58.069 58.200 -0.018 0.000 1.183 5 S CB -0.186 63.003 63.200 -0.019 0.000 0.908 5 S HN 0.180 8.479 8.310 -0.018 0.000 0.472 6 S N 0.598 116.290 115.700 -0.014 0.000 2.605 6 S HA 0.223 4.689 4.470 -0.007 0.000 0.308 6 S C 0.162 174.757 174.600 -0.010 0.000 1.113 6 S CA -0.018 58.176 58.200 -0.009 0.000 1.049 6 S CB 1.362 64.558 63.200 -0.007 0.000 1.001 6 S HN -0.452 7.836 8.310 -0.015 0.012 0.480 7 G N 5.845 114.642 108.800 -0.005 0.000 3.050 7 G HA2 -0.282 3.680 3.960 0.003 0.000 0.234 7 G HA3 -0.282 3.673 3.960 -0.009 0.000 0.234 7 G C -1.058 173.833 174.900 -0.015 0.000 1.521 7 G CA -0.437 44.660 45.100 -0.005 0.000 1.090 7 G HN 0.138 8.428 8.290 -0.001 0.000 0.556 8 M N 3.266 122.847 119.600 -0.033 0.000 2.336 8 M HA -0.140 4.296 4.480 -0.074 0.000 0.371 8 M C -0.253 175.992 176.300 -0.090 0.000 1.542 8 M CA 1.088 56.348 55.300 -0.067 0.000 0.959 8 M CB -0.174 32.385 32.600 -0.069 0.000 2.033 8 M HN 0.066 8.339 8.290 -0.028 0.000 0.472 9 T N 7.675 122.139 114.554 -0.151 0.000 2.833 9 T HA 0.153 4.443 4.350 -0.099 0.000 0.297 9 T C -1.495 172.936 174.700 -0.448 0.000 1.015 9 T CA -0.632 61.371 62.100 -0.161 0.000 0.963 9 T CB 1.609 70.501 68.868 0.040 0.000 0.955 9 T HN 0.032 8.162 8.240 -0.184 0.000 0.449 10 D N 7.496 127.731 120.400 -0.276 0.000 2.358 10 D HA 0.014 4.399 4.640 -0.425 0.000 0.258 10 D C 0.394 176.607 176.300 -0.145 0.000 1.223 10 D CA 0.371 54.200 54.000 -0.284 0.000 0.886 10 D CB 0.476 41.197 40.800 -0.131 0.000 1.120 10 D HN 0.345 8.619 8.370 -0.159 0.000 0.482 11 Y N 3.993 124.297 120.300 0.006 0.000 2.343 11 Y HA -0.027 4.616 4.550 0.019 -0.082 0.294 11 Y C 1.885 177.799 175.900 0.023 0.000 1.122 11 Y CA 1.305 59.422 58.100 0.029 0.000 1.173 11 Y CB 0.237 38.733 38.460 0.060 0.000 1.077 11 Y HN -0.056 7.947 8.280 -0.461 0.000 0.542 12 G N -0.827 108.053 108.800 0.133 0.000 2.422 12 G HA2 -0.348 3.656 3.960 0.074 0.000 0.218 12 G HA3 -0.348 3.643 3.960 0.053 0.000 0.218 12 G C 1.251 176.165 174.900 0.023 0.000 1.140 12 G CA 2.088 47.228 45.100 0.068 0.000 0.775 12 G HN 0.370 8.714 8.290 0.090 0.000 0.545 13 E N 0.990 121.196 120.200 0.009 0.000 2.033 13 E HA -0.194 4.152 4.350 -0.006 0.000 0.189 13 E C 2.328 178.926 176.600 -0.004 0.000 0.979 13 E CA 3.399 59.795 56.400 -0.006 0.000 0.802 13 E CB -0.393 29.294 29.700 -0.021 0.000 0.763 13 E HN 0.209 8.553 8.360 0.002 0.017 0.449 14 E N -0.972 119.236 120.200 0.013 0.000 2.055 14 E HA -0.483 3.870 4.350 0.004 0.000 0.209 14 E C 2.329 178.938 176.600 0.014 0.000 1.036 14 E CA 3.256 59.668 56.400 0.020 0.000 0.849 14 E CB -0.417 29.307 29.700 0.040 0.000 0.767 14 E HN -0.687 7.686 8.360 0.021 0.000 0.461 15 Q N -1.928 117.856 119.800 -0.028 0.000 1.967 15 Q HA -0.404 3.794 4.340 -0.236 0.000 0.210 15 Q C 2.334 178.258 176.000 -0.126 0.000 1.005 15 Q CA 3.101 58.746 55.803 -0.263 0.000 0.862 15 Q CB -0.350 27.978 28.738 -0.682 0.000 0.939 15 Q HN -0.650 7.629 8.270 0.015 0.000 0.417 16 R N -0.954 119.501 120.500 -0.076 0.000 2.162 16 R HA -0.512 3.836 4.340 0.013 0.000 0.245 16 R C 2.117 178.411 176.300 -0.011 0.000 1.129 16 R CA 3.333 59.425 56.100 -0.013 0.000 0.940 16 R CB -0.314 29.985 30.300 -0.001 0.000 0.875 16 R HN -0.668 7.552 8.270 -0.083 0.000 0.437 17 N N -1.741 116.949 118.700 -0.015 0.000 2.011 17 N HA -0.410 4.317 4.740 -0.022 0.000 0.199 17 N C 1.921 177.417 175.510 -0.024 0.000 1.047 17 N CA 3.371 56.409 53.050 -0.020 0.000 0.863 17 N CB -0.329 38.146 38.487 -0.019 0.000 1.056 17 N HN -0.157 8.214 8.380 -0.016 0.000 0.427 18 E N 0.481 120.680 120.200 -0.002 0.000 2.035 18 E HA -0.392 3.951 4.350 -0.012 0.000 0.204 18 E C 2.456 179.033 176.600 -0.039 0.000 1.025 18 E CA 2.830 59.237 56.400 0.012 0.000 0.835 18 E CB -0.007 29.760 29.700 0.112 0.000 0.764 18 E HN -0.527 7.839 8.360 0.010 0.000 0.457 19 L N -1.404 119.805 121.223 -0.023 0.000 1.997 19 L HA -0.541 3.631 4.340 -0.281 0.000 0.227 19 L C 2.141 178.903 176.870 -0.180 0.000 1.087 19 L CA 3.313 58.077 54.840 -0.127 0.000 0.797 19 L CB -0.158 41.909 42.059 0.014 0.000 0.902 19 L HN -0.125 8.126 8.230 0.035 0.000 0.441 20 E N -2.102 118.046 120.200 -0.086 0.000 2.164 20 E HA -0.473 3.843 4.350 -0.057 0.000 0.206 20 E C 1.983 178.510 176.600 -0.121 0.000 1.032 20 E CA 2.825 59.178 56.400 -0.078 0.000 0.832 20 E CB -0.498 29.174 29.700 -0.046 0.000 0.742 20 E HN -0.382 7.951 8.360 -0.045 0.000 0.460 21 A N -1.977 120.763 122.820 -0.134 0.000 1.855 21 A HA -0.185 4.053 4.320 -0.136 0.000 0.215 21 A C 2.172 179.627 177.584 -0.215 0.000 1.191 21 A CA 2.792 54.737 52.037 -0.154 0.000 0.613 21 A CB -0.601 18.314 19.000 -0.142 0.000 0.829 21 A HN -0.144 7.822 8.150 -0.113 0.115 0.442 22 L N -2.642 118.415 121.223 -0.277 0.000 2.349 22 L HA -0.427 3.792 4.340 -0.202 0.000 0.220 22 L C 2.503 179.054 176.870 -0.530 0.000 1.130 22 L CA 2.630 57.241 54.840 -0.383 0.000 0.791 22 L CB -0.870 40.819 42.059 -0.616 0.000 0.918 22 L HN -0.292 7.724 8.230 -0.248 0.065 0.444 23 E N -0.635 119.318 120.200 -0.412 0.000 2.158 23 E HA -0.314 3.944 4.350 -0.153 0.000 0.191 23 E C 1.006 177.567 176.600 -0.064 0.000 0.982 23 E CA 2.710 59.000 56.400 -0.184 0.000 0.823 23 E CB 0.167 29.830 29.700 -0.062 0.000 0.766 23 E HN -0.202 7.768 8.360 -0.337 0.187 0.468 24 S N -0.702 114.932 115.700 -0.110 0.000 2.427 24 S HA -0.109 4.337 4.470 -0.040 0.000 0.224 24 S C 1.822 176.351 174.600 -0.118 0.000 1.047 24 S CA 2.588 60.738 58.200 -0.083 0.000 0.953 24 S CB 0.386 63.533 63.200 -0.087 0.000 0.824 24 S HN -0.288 7.813 8.310 -0.153 0.117 0.502 25 I N 1.270 121.706 120.570 -0.223 0.000 2.202 25 I HA -0.329 3.683 4.170 -0.264 0.000 0.242 25 I C -0.135 175.732 176.117 -0.416 0.000 1.091 25 I CA 3.265 64.336 61.300 -0.381 0.000 1.368 25 I CB 1.026 38.669 38.000 -0.596 0.000 1.058 25 I HN -0.470 7.600 8.210 -0.234 0.000 0.410 26 Y N -2.479 117.829 120.300 0.012 0.000 2.960 26 Y HA 0.303 4.904 4.550 0.086 0.000 0.343 26 Y C -1.470 174.510 175.900 0.132 0.000 1.106 26 Y CA -3.130 55.018 58.100 0.081 0.000 1.221 26 Y CB -1.060 37.474 38.460 0.123 0.000 1.232 26 Y HN -0.750 7.309 8.280 -0.191 0.106 0.577 27 P HA -0.040 4.480 4.420 0.166 0.000 0.219 27 P C -0.569 176.834 177.300 0.172 0.000 1.150 27 P CA 1.210 64.406 63.100 0.161 0.000 0.814 27 P CB 0.631 32.385 31.700 0.091 0.000 0.787 28 D N -5.549 114.955 120.400 0.173 0.000 2.498 28 D HA -0.011 4.691 4.640 0.103 0.000 0.223 28 D C -0.170 176.212 176.300 0.137 0.000 1.125 28 D CA 0.139 54.214 54.000 0.126 0.000 0.835 28 D CB 0.474 41.326 40.800 0.087 0.000 1.086 28 D HN 0.182 8.646 8.370 0.193 0.021 0.510 29 S N -0.434 115.396 115.700 0.217 0.000 2.526 29 S HA 0.094 4.620 4.470 0.093 0.000 0.247 29 S C -2.005 172.715 174.600 0.200 0.000 1.076 29 S CA -0.035 58.265 58.200 0.167 0.000 1.105 29 S CB 0.279 63.589 63.200 0.183 0.000 0.793 29 S HN -0.215 8.267 8.310 0.287 0.000 0.458 30 F N 0.593 120.577 119.950 0.056 0.000 2.767 30 F HA 0.370 5.098 4.527 0.037 -0.179 0.341 30 F C -2.128 173.703 175.800 0.051 0.000 1.192 30 F CA -0.216 57.815 58.000 0.052 0.000 1.127 30 F CB 2.711 41.766 39.000 0.091 0.000 1.388 30 F HN -0.597 7.743 8.300 0.219 0.092 0.574 31 T N 9.716 123.901 114.554 -0.616 0.000 2.809 31 T HA 0.365 4.350 4.350 -0.609 0.000 0.284 31 T C -1.529 172.809 174.700 -0.604 0.000 0.992 31 T CA -0.758 60.993 62.100 -0.583 0.000 0.957 31 T CB 2.682 71.392 68.868 -0.263 0.000 0.942 31 T HN 0.377 8.411 8.240 -0.344 0.000 0.439 32 V N 8.662 128.212 119.914 -0.605 0.000 2.397 32 V HA -0.221 3.829 4.120 -0.116 0.000 0.262 32 V C -0.356 175.671 176.094 -0.111 0.000 1.047 32 V CA 0.976 63.130 62.300 -0.243 0.000 1.003 32 V CB -0.295 31.474 31.823 -0.092 0.000 1.037 32 V HN 0.717 8.532 8.190 -0.625 0.000 0.480 33 L N 8.518 129.700 121.223 -0.068 0.000 2.023 33 L HA -0.183 4.096 4.340 -0.101 0.000 0.205 33 L C 0.486 177.339 176.870 -0.028 0.000 1.073 33 L CA 1.703 56.498 54.840 -0.076 0.000 0.745 33 L CB 0.366 42.362 42.059 -0.104 0.000 0.900 33 L HN 0.471 8.683 8.230 -0.029 0.000 0.435 34 S N -3.740 111.967 115.700 0.012 0.000 2.704 34 S HA 0.168 4.651 4.470 0.022 0.000 0.296 34 S C -0.703 173.946 174.600 0.081 0.000 1.138 34 S CA -1.066 57.155 58.200 0.034 0.000 0.875 34 S CB 2.224 65.439 63.200 0.025 0.000 1.151 34 S HN -0.592 7.620 8.310 0.028 0.115 0.500 35 E N -1.323 118.925 120.200 0.081 0.000 2.406 35 E HA 0.062 4.501 4.350 0.148 0.000 0.204 35 E C -1.099 175.565 176.600 0.107 0.000 0.820 35 E CA 0.724 57.189 56.400 0.108 0.000 1.136 35 E CB 1.184 30.935 29.700 0.085 0.000 1.129 35 E HN 0.385 8.781 8.360 0.060 0.000 0.530 36 N N -0.186 118.561 118.700 0.078 0.000 2.617 36 N HA 0.187 5.025 4.740 0.088 -0.045 0.263 36 N C -2.270 173.273 175.510 0.056 0.000 1.074 36 N CA -2.070 51.023 53.050 0.072 0.000 0.841 36 N CB 0.940 39.462 38.487 0.059 0.000 1.221 36 N HN -0.583 7.835 8.380 0.064 0.000 0.529 37 P HA 0.417 4.896 4.420 0.098 0.000 0.272 37 P C -2.627 174.738 177.300 0.108 0.000 1.223 37 P CA -1.266 61.885 63.100 0.085 0.000 0.784 37 P CB -0.555 31.186 31.700 0.068 0.000 0.923 38 P HA 0.023 4.667 4.420 0.209 -0.099 0.267 38 P C -1.451 175.981 177.300 0.221 0.000 1.328 38 P CA 0.008 63.260 63.100 0.253 0.000 0.990 38 P CB -0.539 31.390 31.700 0.382 0.000 1.168 39 S N 4.542 120.315 115.700 0.121 0.000 2.537 39 S HA 0.749 5.232 4.470 -0.188 -0.125 0.301 39 S C -1.051 173.600 174.600 0.085 0.000 1.092 39 S CA -0.961 57.224 58.200 -0.026 0.000 1.048 39 S CB 3.656 66.815 63.200 -0.069 0.000 1.053 39 S HN -0.406 7.840 8.310 0.119 0.135 0.501 40 F N -1.650 118.281 119.950 -0.033 0.000 2.693 40 F HA 0.659 5.280 4.527 -0.140 -0.178 0.309 40 F C -2.560 173.220 175.800 -0.033 0.000 1.129 40 F CA -1.279 56.694 58.000 -0.046 0.000 0.948 40 F CB 3.405 42.472 39.000 0.111 0.000 1.315 40 F HN 0.448 8.404 8.300 -0.573 0.000 0.447 41 T N -1.916 112.721 114.554 0.137 0.000 2.907 41 T HA 0.709 5.139 4.350 -0.079 -0.127 0.292 41 T C -1.134 173.666 174.700 0.167 0.000 1.043 41 T CA -2.144 59.971 62.100 0.024 0.000 1.003 41 T CB 2.843 71.621 68.868 -0.150 0.000 1.084 41 T HN 0.352 8.635 8.240 0.071 0.000 0.483 42 I N 1.214 121.858 120.570 0.123 0.000 2.863 42 I HA 0.319 4.680 4.170 0.115 -0.122 0.311 42 I C -0.747 175.360 176.117 -0.016 0.000 1.026 42 I CA -2.192 59.163 61.300 0.092 0.000 1.077 42 I CB 3.102 41.174 38.000 0.120 0.000 1.262 42 I HN -0.124 8.089 8.210 0.004 0.000 0.461 43 T N 5.466 119.994 114.554 -0.043 0.000 2.833 43 T HA 0.249 4.579 4.350 -0.033 0.000 0.297 43 T C -1.852 172.827 174.700 -0.035 0.000 1.015 43 T CA -0.290 61.791 62.100 -0.033 0.000 0.963 43 T CB 0.547 69.407 68.868 -0.014 0.000 0.955 43 T HN -0.033 8.163 8.240 -0.073 0.000 0.449 44 V N 7.294 127.193 119.914 -0.025 0.000 2.448 44 V HA 0.243 4.357 4.120 -0.010 0.000 0.295 44 V C -1.482 174.611 176.094 -0.002 0.000 1.025 44 V CA -0.903 61.389 62.300 -0.014 0.000 0.859 44 V CB 1.640 33.454 31.823 -0.015 0.000 0.988 44 V HN 0.454 8.630 8.190 -0.024 0.000 0.431 45 T N 8.508 123.067 114.554 0.008 0.000 2.809 45 T HA 0.721 5.289 4.350 0.006 -0.214 0.284 45 T C -0.436 174.271 174.700 0.012 0.000 0.992 45 T CA -1.381 60.724 62.100 0.010 0.000 0.957 45 T CB 2.010 70.886 68.868 0.013 0.000 0.942 45 T HN 0.283 8.532 8.240 0.014 0.000 0.439 46 S N 6.721 122.426 115.700 0.009 0.000 2.589 46 S HA -0.015 4.588 4.470 0.010 -0.127 0.265 46 S C -0.096 174.511 174.600 0.011 0.000 1.342 46 S CA -0.187 58.019 58.200 0.009 0.000 1.005 46 S CB 1.613 64.817 63.200 0.007 0.000 0.909 46 S HN -0.176 8.139 8.310 0.007 0.000 0.555 47 E N 1.204 121.411 120.200 0.012 0.000 2.349 47 E HA 0.039 4.397 4.350 0.014 0.000 0.262 47 E C 0.103 176.709 176.600 0.010 0.000 1.088 47 E CA -0.417 55.990 56.400 0.012 0.000 0.899 47 E CB 1.096 30.804 29.700 0.013 0.000 1.044 47 E HN 0.127 8.493 8.360 0.011 0.000 0.420 48 A N 2.285 125.110 122.820 0.010 0.000 2.540 48 A HA -0.236 4.205 4.320 0.008 -0.117 0.264 48 A C 0.653 178.242 177.584 0.007 0.000 1.080 48 A CA 0.679 52.721 52.037 0.008 0.000 0.776 48 A CB -0.577 18.428 19.000 0.008 0.000 1.011 48 A HN 0.232 8.389 8.150 0.011 0.000 0.514 49 G N 5.262 114.066 108.800 0.006 0.000 2.467 49 G HA2 -0.097 3.867 3.960 0.006 0.000 0.243 49 G HA3 -0.097 3.866 3.960 0.005 0.000 0.243 49 G C 0.240 175.143 174.900 0.005 0.000 1.521 49 G CA 0.196 45.300 45.100 0.006 0.000 1.055 49 G HN 0.099 8.335 8.290 0.006 0.057 0.553 50 E N -0.305 119.898 120.200 0.005 0.000 2.072 50 E HA -0.186 4.167 4.350 0.005 0.000 0.191 50 E C 0.617 177.220 176.600 0.004 0.000 0.985 50 E CA 2.426 58.829 56.400 0.004 0.000 0.801 50 E CB 0.191 29.893 29.700 0.004 0.000 0.750 50 E HN 0.434 8.797 8.360 0.004 0.000 0.452 51 N N -2.215 116.488 118.700 0.004 0.000 2.458 51 N HA 0.094 4.836 4.740 0.004 0.000 0.274 51 N C -1.600 173.912 175.510 0.004 0.000 1.242 51 N CA -0.404 52.649 53.050 0.004 0.000 0.904 51 N CB -0.236 38.253 38.487 0.003 0.000 1.206 51 N HN -0.251 8.131 8.380 0.004 0.000 0.510 52 D N -1.538 118.865 120.400 0.005 0.000 2.746 52 D HA -0.351 4.292 4.640 0.006 0.000 0.236 52 D C -2.000 174.303 176.300 0.005 0.000 1.129 52 D CA 1.335 55.338 54.000 0.005 0.000 0.691 52 D CB -0.586 40.217 40.800 0.005 0.000 1.077 52 D HN -0.500 7.797 8.370 0.005 0.076 0.432 53 E N -2.716 117.487 120.200 0.005 0.000 2.227 53 E HA 0.098 4.451 4.350 0.004 0.000 0.282 53 E C -1.040 175.563 176.600 0.005 0.000 1.015 53 E CA -0.080 56.323 56.400 0.005 0.000 0.823 53 E CB 1.515 31.217 29.700 0.004 0.000 1.081 53 E HN -0.201 8.212 8.360 0.005 -0.050 0.396 54 T N 0.431 114.989 114.554 0.005 0.000 2.921 54 T HA 0.680 5.033 4.350 0.006 0.000 0.297 54 T C -1.009 173.693 174.700 0.005 0.000 1.013 54 T CA -2.241 59.862 62.100 0.006 0.000 0.990 54 T CB 2.230 71.102 68.868 0.007 0.000 1.023 54 T HN 0.161 8.404 8.240 0.005 0.000 0.447 55 V N -0.966 118.951 119.914 0.004 0.000 2.769 55 V HA 0.462 4.584 4.120 0.003 0.000 0.312 55 V C -2.107 173.988 176.094 0.003 0.000 1.058 55 V CA -3.278 59.023 62.300 0.003 0.000 0.952 55 V CB 2.794 34.619 31.823 0.003 0.000 1.019 55 V HN 0.503 8.696 8.190 0.005 0.000 0.445 56 Q N 2.119 121.919 119.800 0.001 0.000 2.289 56 Q HA 0.677 5.223 4.340 -0.002 -0.207 0.270 56 Q C -1.696 174.302 176.000 -0.003 0.000 1.038 56 Q CA -1.030 54.773 55.803 -0.001 0.000 0.812 56 Q CB 3.784 32.522 28.738 -0.001 0.000 1.300 56 Q HN 0.167 8.438 8.270 0.001 0.000 0.427 57 T N 6.871 121.420 114.554 -0.008 0.000 2.965 57 T HA 0.496 4.979 4.350 -0.005 -0.135 0.306 57 T C -0.504 174.179 174.700 -0.027 0.000 0.991 57 T CA -1.229 60.864 62.100 -0.012 0.000 1.001 57 T CB 1.263 70.125 68.868 -0.011 0.000 0.984 57 T HN 0.106 8.340 8.240 -0.009 0.000 0.446 58 T N 11.578 126.117 114.554 -0.024 0.000 2.750 58 T HA 0.031 4.506 4.350 -0.065 -0.165 0.286 58 T C -0.741 173.904 174.700 -0.091 0.000 0.911 58 T CA 1.624 63.693 62.100 -0.052 0.000 1.130 58 T CB 0.069 68.912 68.868 -0.041 0.000 0.873 58 T HN 0.394 8.632 8.240 -0.003 0.000 0.536 59 L N 7.073 128.185 121.223 -0.185 0.000 2.350 59 L HA 0.397 4.713 4.340 -0.284 -0.147 0.275 59 L C -0.894 175.651 176.870 -0.541 0.000 1.099 59 L CA -0.898 53.708 54.840 -0.390 0.000 0.808 59 L CB 1.198 42.920 42.059 -0.563 0.000 1.149 59 L HN -0.281 7.857 8.230 -0.152 0.000 0.442 60 K N 2.243 122.305 120.400 -0.563 0.000 2.449 60 K HA 0.339 4.395 4.320 -0.440 0.000 0.257 60 K C -1.332 174.900 176.600 -0.613 0.000 0.989 60 K CA -1.063 54.939 56.287 -0.475 0.000 0.916 60 K CB 1.851 34.238 32.500 -0.189 0.000 1.136 60 K HN 0.567 8.532 8.250 -0.475 0.000 0.439 61 F N 7.665 127.338 119.950 -0.461 0.000 2.404 61 F HA 0.744 5.279 4.527 -0.370 -0.231 0.354 61 F C -0.261 175.048 175.800 -0.818 0.000 1.122 61 F CA -2.214 55.405 58.000 -0.636 0.000 1.080 61 F CB 1.538 40.037 39.000 -0.834 0.000 1.131 61 F HN 0.436 8.334 8.300 -0.670 0.000 0.471 62 T N 5.672 120.007 114.554 -0.364 0.000 2.812 62 T HA 0.351 4.445 4.350 -0.426 0.000 0.282 62 T C -1.278 173.237 174.700 -0.309 0.000 0.990 62 T CA -0.610 61.284 62.100 -0.343 0.000 0.960 62 T CB 2.223 70.991 68.868 -0.167 0.000 0.948 62 T HN 0.167 8.292 8.240 -0.192 0.000 0.438 63 Y N 6.500 126.710 120.300 -0.150 0.000 2.436 63 Y HA 0.043 4.363 4.550 -0.383 0.000 0.336 63 Y C -0.466 175.387 175.900 -0.078 0.000 1.049 63 Y CA 0.906 58.885 58.100 -0.201 0.000 1.294 63 Y CB -0.379 37.994 38.460 -0.144 0.000 1.179 63 Y HN -0.185 7.946 8.280 -0.248 0.000 0.520 64 S N 3.520 119.286 115.700 0.111 0.000 2.694 64 S HA 0.146 4.659 4.470 0.072 0.000 0.278 64 S C 0.202 174.863 174.600 0.101 0.000 1.152 64 S CA -1.328 56.926 58.200 0.090 0.000 1.010 64 S CB 1.437 64.679 63.200 0.070 0.000 1.104 64 S HN 0.106 8.474 8.310 0.097 0.000 0.547 65 E N -1.717 118.521 120.200 0.064 0.000 2.208 65 E HA -0.175 4.230 4.350 0.091 0.000 0.193 65 E C 0.025 176.596 176.600 -0.048 0.000 0.988 65 E CA 1.497 57.928 56.400 0.052 0.000 0.828 65 E CB -0.150 29.580 29.700 0.050 0.000 0.763 65 E HN 0.276 8.667 8.360 0.051 0.000 0.478 66 K N -0.014 120.339 120.400 -0.078 0.000 2.423 66 K HA 0.310 4.288 4.320 -0.570 0.000 0.234 66 K C -1.926 174.601 176.600 -0.122 0.000 1.051 66 K CA -0.955 55.183 56.287 -0.248 0.000 1.021 66 K CB -1.124 31.293 32.500 -0.138 0.000 1.474 66 K HN -0.241 7.979 8.250 -0.003 0.028 0.474 67 Y N 3.548 123.623 120.300 -0.375 0.000 2.521 67 Y HA 0.230 4.945 4.550 -0.099 -0.225 0.328 67 Y C -2.791 173.073 175.900 -0.059 0.000 1.151 67 Y CA -1.613 56.410 58.100 -0.129 0.000 1.054 67 Y CB 3.600 42.094 38.460 0.056 0.000 1.338 67 Y HN -0.465 7.528 8.280 -0.479 0.000 0.453 68 P HA -0.042 3.192 4.420 -1.976 0.000 0.239 68 P C 0.263 177.346 177.300 -0.361 0.000 1.184 68 P CA 0.826 63.296 63.100 -1.050 0.000 0.760 68 P CB 0.365 31.568 31.700 -0.828 0.000 0.884 69 D N -1.228 119.012 120.400 -0.267 0.000 2.268 69 D HA -0.345 4.242 4.640 -0.089 0.000 0.189 69 D C -0.088 176.146 176.300 -0.110 0.000 1.010 69 D CA 2.853 56.742 54.000 -0.185 0.000 0.862 69 D CB -0.013 40.565 40.800 -0.370 0.000 0.943 69 D HN 0.320 8.416 8.370 -0.305 0.091 0.451 70 E N -1.008 119.144 120.200 -0.080 0.000 2.244 70 E HA 0.126 4.478 4.350 0.004 0.000 0.266 70 E C -1.447 175.218 176.600 0.109 0.000 0.914 70 E CA -1.265 55.141 56.400 0.010 0.000 0.794 70 E CB 2.770 32.474 29.700 0.008 0.000 1.210 70 E HN -0.363 7.859 8.360 -0.113 0.070 0.414 71 A N 3.566 126.457 122.820 0.118 0.000 2.546 71 A HA -0.068 4.368 4.320 0.194 0.000 0.243 71 A C -1.303 176.428 177.584 0.245 0.000 1.063 71 A CA -0.975 51.172 52.037 0.183 0.000 0.757 71 A CB -1.046 18.049 19.000 0.158 0.000 0.991 71 A HN 0.191 8.392 8.150 0.084 0.000 0.503 72 P HA -0.113 4.411 4.420 0.174 0.000 0.282 72 P C -1.441 175.993 177.300 0.223 0.000 1.286 72 P CA -0.818 62.414 63.100 0.219 0.000 0.777 72 P CB 1.065 32.840 31.700 0.126 0.000 1.184 73 L N -0.460 120.830 121.223 0.113 0.000 2.257 73 L HA 0.198 4.552 4.340 0.022 0.000 0.290 73 L C -1.145 175.791 176.870 0.109 0.000 1.044 73 L CA -0.488 54.380 54.840 0.047 0.000 0.810 73 L CB 0.433 42.459 42.059 -0.055 0.000 1.193 73 L HN -0.386 7.860 8.230 0.026 0.000 0.425 74 Y N 1.547 121.861 120.300 0.024 0.000 2.328 74 Y HA 0.616 5.257 4.550 -0.098 -0.150 0.336 74 Y C -0.804 175.042 175.900 -0.090 0.000 0.960 74 Y CA -3.270 54.821 58.100 -0.015 0.000 1.134 74 Y CB 1.307 39.834 38.460 0.110 0.000 1.166 74 Y HN 0.259 8.374 8.280 -0.275 0.000 0.464 75 E N 2.358 122.468 120.200 -0.150 0.000 2.408 75 E HA 0.318 4.575 4.350 -0.156 0.000 0.275 75 E C -2.022 174.505 176.600 -0.122 0.000 0.935 75 E CA -1.892 54.415 56.400 -0.155 0.000 0.775 75 E CB 4.368 33.969 29.700 -0.165 0.000 1.277 75 E HN 0.126 8.357 8.360 -0.215 0.000 0.455 76 I N 0.817 121.337 120.570 -0.084 0.000 2.307 76 I HA 0.157 4.420 4.170 -0.058 -0.128 0.287 76 I C -0.611 175.486 176.117 -0.032 0.000 1.054 76 I CA -0.419 60.850 61.300 -0.052 0.000 1.218 76 I CB -0.168 37.809 38.000 -0.038 0.000 1.398 76 I HN 0.467 8.621 8.210 -0.092 0.000 0.475 77 F N 9.999 129.874 119.950 -0.125 0.000 2.084 77 F HA -0.223 4.244 4.527 -0.099 0.000 0.296 77 F C -0.431 175.321 175.800 -0.079 0.000 1.111 77 F CA 2.068 60.006 58.000 -0.103 0.000 1.224 77 F CB 1.387 40.320 39.000 -0.112 0.000 0.991 77 F HN -0.020 8.350 8.300 0.117 0.000 0.471 78 S N -6.003 109.817 115.700 0.201 0.000 2.556 78 S HA 0.277 4.780 4.470 0.055 0.000 0.271 78 S C -2.341 172.285 174.600 0.043 0.000 1.135 78 S CA -0.515 57.751 58.200 0.111 0.000 0.858 78 S CB 2.150 65.449 63.200 0.164 0.000 1.114 78 S HN -0.669 7.751 8.310 0.183 0.000 0.468 79 Q N 0.266 120.078 119.800 0.019 0.000 2.462 79 Q HA 0.699 5.201 4.340 0.006 -0.158 0.285 79 Q C -1.426 174.576 176.000 0.004 0.000 1.035 79 Q CA -1.064 54.743 55.803 0.006 0.000 0.799 79 Q CB 3.661 32.397 28.738 -0.003 0.000 1.452 79 Q HN -0.005 8.274 8.270 0.016 0.000 0.404 80 E N 0.907 121.108 120.200 0.002 0.000 2.343 80 E HA 0.181 4.532 4.350 0.001 0.000 0.270 80 E C -0.205 176.395 176.600 0.000 0.000 0.895 80 E CA -1.428 54.973 56.400 0.001 0.000 0.767 80 E CB 3.418 33.119 29.700 0.003 0.000 1.248 80 E HN 0.152 8.513 8.360 0.001 0.000 0.440 81 N N -0.431 118.269 118.700 -0.000 0.000 2.707 81 N HA -0.362 4.377 4.740 -0.001 0.000 0.253 81 N C -1.792 173.717 175.510 -0.001 0.000 0.998 81 N CA 1.547 54.597 53.050 -0.000 0.000 0.751 81 N CB -1.293 37.194 38.487 0.001 0.000 0.920 81 N HN 0.353 8.733 8.380 -0.000 0.000 0.539 82 L N -4.240 116.982 121.223 -0.002 0.000 2.472 82 L HA 0.215 4.554 4.340 -0.002 0.000 0.260 82 L C -1.131 175.736 176.870 -0.005 0.000 0.963 82 L CA -1.521 53.318 54.840 -0.003 0.000 0.829 82 L CB 3.808 45.865 42.059 -0.002 0.000 1.348 82 L HN -0.579 7.646 8.230 -0.003 0.003 0.408 83 E N 0.203 120.400 120.200 -0.004 0.000 2.232 83 E HA 0.200 4.545 4.350 -0.008 0.000 0.264 83 E C -0.139 176.457 176.600 -0.007 0.000 0.973 83 E CA -1.800 54.596 56.400 -0.006 0.000 0.849 83 E CB 2.374 32.071 29.700 -0.005 0.000 1.198 83 E HN -0.269 8.251 8.360 -0.003 -0.162 0.407 84 D N 1.681 122.075 120.400 -0.010 0.000 2.170 84 D HA -0.374 4.258 4.640 -0.014 0.000 0.193 84 D C 1.646 177.942 176.300 -0.006 0.000 1.004 84 D CA 3.634 57.628 54.000 -0.011 0.000 0.860 84 D CB -0.154 40.638 40.800 -0.013 0.000 0.931 84 D HN 0.559 8.923 8.370 -0.011 0.000 0.448 85 N N -1.752 116.946 118.700 -0.004 0.000 2.051 85 N HA -0.262 4.478 4.740 0.000 0.000 0.192 85 N C 1.374 176.885 175.510 0.002 0.000 1.049 85 N CA 3.479 56.529 53.050 -0.000 0.000 0.845 85 N CB -0.514 37.972 38.487 -0.000 0.000 1.031 85 N HN -0.105 8.259 8.380 -0.005 0.013 0.425 86 D N 0.397 120.798 120.400 0.001 0.000 2.149 86 D HA -0.308 4.469 4.640 0.004 -0.135 0.194 86 D C 2.480 178.783 176.300 0.005 0.000 1.001 86 D CA 3.422 57.423 54.000 0.003 0.000 0.849 86 D CB -0.667 40.133 40.800 0.001 0.000 0.939 86 D HN 0.011 8.381 8.370 -0.000 0.000 0.449 87 V N -2.141 117.775 119.914 0.002 0.000 2.427 87 V HA -0.448 3.675 4.120 0.005 0.000 0.248 87 V C 1.765 177.866 176.094 0.012 0.000 1.051 87 V CA 3.940 66.242 62.300 0.004 0.000 1.048 87 V CB -0.257 31.563 31.823 -0.004 0.000 0.666 87 V HN 0.463 8.646 8.190 -0.001 0.007 0.456 88 S N 0.243 115.950 115.700 0.011 0.000 2.355 88 S HA -0.320 4.164 4.470 0.025 0.000 0.222 88 S C 1.860 176.474 174.600 0.024 0.000 1.031 88 S CA 3.397 61.608 58.200 0.019 0.000 0.993 88 S CB -0.766 62.441 63.200 0.012 0.000 0.859 88 S HN -0.564 7.649 8.310 0.005 0.100 0.453 89 D N 2.689 123.099 120.400 0.016 0.000 2.133 89 D HA -0.311 4.338 4.640 0.015 0.000 0.195 89 D C 2.487 178.798 176.300 0.017 0.000 0.997 89 D CA 3.170 57.179 54.000 0.015 0.000 0.840 89 D CB -0.539 40.266 40.800 0.010 0.000 0.947 89 D HN 0.016 8.393 8.370 0.012 0.000 0.452 90 I N -2.092 118.490 120.570 0.019 0.000 2.614 90 I HA -0.427 3.751 4.170 0.013 0.000 0.258 90 I C 1.358 177.494 176.117 0.032 0.000 1.189 90 I CA 2.782 64.094 61.300 0.020 0.000 1.462 90 I CB -0.311 37.701 38.000 0.020 0.000 1.092 90 I HN -0.774 7.437 8.210 0.018 0.010 0.442 91 L N -0.845 120.411 121.223 0.054 0.000 2.116 91 L HA -0.285 4.132 4.340 0.129 0.000 0.200 91 L C 1.265 178.178 176.870 0.071 0.000 1.084 91 L CA 2.758 57.663 54.840 0.107 0.000 0.766 91 L CB 0.028 42.173 42.059 0.144 0.000 0.930 91 L HN -0.128 7.941 8.230 0.046 0.189 0.453 92 K N -0.956 119.480 120.400 0.060 0.000 2.189 92 K HA -0.425 3.931 4.320 0.060 0.000 0.207 92 K C 2.405 179.011 176.600 0.009 0.000 1.046 92 K CA 3.003 59.315 56.287 0.041 0.000 0.928 92 K CB -0.632 31.886 32.500 0.030 0.000 0.720 92 K HN -0.288 7.996 8.250 0.057 0.000 0.458 93 L N -0.741 120.481 121.223 -0.003 0.000 1.976 93 L HA -0.304 4.028 4.340 -0.012 0.000 0.209 93 L C 1.522 178.359 176.870 -0.055 0.000 1.071 93 L CA 3.052 57.880 54.840 -0.020 0.000 0.746 93 L CB -0.346 41.705 42.059 -0.013 0.000 0.890 93 L HN -0.743 7.457 8.230 0.008 0.034 0.432 94 L N -1.784 119.378 121.223 -0.101 0.000 1.997 94 L HA -0.581 3.673 4.340 -0.143 0.000 0.216 94 L C 2.027 178.761 176.870 -0.226 0.000 1.074 94 L CA 3.109 57.825 54.840 -0.207 0.000 0.763 94 L CB -1.194 40.625 42.059 -0.399 0.000 0.890 94 L HN -0.756 7.429 8.230 -0.076 0.000 0.434 95 A N -1.862 120.836 122.820 -0.202 0.000 1.929 95 A HA -0.405 3.852 4.320 -0.105 0.000 0.221 95 A C 2.222 179.778 177.584 -0.047 0.000 1.211 95 A CA 3.084 55.070 52.037 -0.084 0.000 0.657 95 A CB -0.785 18.232 19.000 0.028 0.000 0.827 95 A HN -0.390 7.654 8.150 -0.177 0.000 0.462 96 L N -2.593 118.608 121.223 -0.037 0.000 2.109 96 L HA -0.342 3.993 4.340 -0.008 0.000 0.207 96 L C 2.542 179.396 176.870 -0.027 0.000 1.086 96 L CA 3.518 58.346 54.840 -0.020 0.000 0.760 96 L CB -0.368 41.684 42.059 -0.012 0.000 0.910 96 L HN -0.530 7.674 8.230 -0.039 0.002 0.437 97 Q N -1.007 118.766 119.800 -0.044 0.000 1.941 97 Q HA -0.365 3.962 4.340 -0.021 0.000 0.201 97 Q C 2.453 178.431 176.000 -0.036 0.000 0.982 97 Q CA 2.976 58.757 55.803 -0.038 0.000 0.839 97 Q CB -0.494 28.216 28.738 -0.047 0.000 0.904 97 Q HN -0.287 7.860 8.270 -0.059 0.088 0.427 98 A N -1.388 121.393 122.820 -0.064 0.000 1.948 98 A HA -0.318 3.992 4.320 -0.017 0.000 0.220 98 A C 1.876 179.455 177.584 -0.009 0.000 1.177 98 A CA 3.073 55.087 52.037 -0.038 0.000 0.636 98 A CB -0.833 18.124 19.000 -0.073 0.000 0.815 98 A HN 0.370 8.354 8.150 -0.109 0.101 0.449 99 E N -2.001 118.192 120.200 -0.012 0.000 2.085 99 E HA -0.328 4.034 4.350 0.019 0.000 0.194 99 E C 1.899 178.501 176.600 0.004 0.000 0.994 99 E CA 2.636 59.040 56.400 0.006 0.000 0.801 99 E CB -0.164 29.541 29.700 0.008 0.000 0.743 99 E HN -0.496 7.831 8.360 -0.032 0.015 0.453 100 E N -2.200 117.999 120.200 -0.002 0.000 2.285 100 E HA -0.147 4.204 4.350 0.001 0.000 0.194 100 E C 1.334 177.933 176.600 -0.001 0.000 0.997 100 E CA 1.088 57.488 56.400 -0.000 0.000 0.845 100 E CB 0.115 29.815 29.700 -0.001 0.000 0.782 100 E HN -0.536 7.731 8.360 -0.007 0.089 0.491 101 N N -2.770 115.929 118.700 -0.002 0.000 2.446 101 N HA -0.085 4.654 4.740 -0.002 0.000 0.179 101 N C 0.236 175.739 175.510 -0.012 0.000 1.054 101 N CA 1.353 54.402 53.050 -0.002 0.000 0.905 101 N CB 1.214 39.704 38.487 0.005 0.000 0.973 101 N HN -0.392 7.846 8.380 -0.003 0.139 0.448 102 L N -1.008 120.212 121.223 -0.006 0.000 2.693 102 L HA -0.562 3.768 4.340 -0.016 0.000 0.292 102 L C 1.508 178.359 176.870 -0.032 0.000 1.243 102 L CA 2.361 57.192 54.840 -0.014 0.000 0.903 102 L CB -0.505 41.554 42.059 0.001 0.000 1.160 102 L HN -0.253 7.823 8.230 0.000 0.155 0.496 103 G N 3.257 112.020 108.800 -0.062 0.000 2.231 103 G HA2 -0.312 3.617 3.960 -0.051 0.000 0.206 103 G HA3 -0.312 3.627 3.960 -0.035 0.000 0.206 103 G C -1.324 173.522 174.900 -0.090 0.000 0.996 103 G CA -0.322 44.743 45.100 -0.059 0.000 0.645 103 G HN 0.014 8.252 8.290 -0.087 0.000 0.498 104 M N -3.931 115.591 119.600 -0.130 0.000 2.534 104 M HA 0.310 4.680 4.480 -0.182 0.000 0.280 104 M C -2.383 173.801 176.300 -0.193 0.000 1.217 104 M CA -0.761 54.449 55.300 -0.151 0.000 0.893 104 M CB 3.331 35.889 32.600 -0.071 0.000 1.730 104 M HN -0.785 7.371 8.290 -0.118 0.063 0.483 105 V N -1.630 118.157 119.914 -0.212 0.000 2.678 105 V HA -0.157 3.874 4.120 -0.149 0.000 0.304 105 V C -0.661 175.484 176.094 0.084 0.000 1.086 105 V CA 1.164 63.444 62.300 -0.034 0.000 1.246 105 V CB -0.199 31.710 31.823 0.143 0.000 0.861 105 V HN 0.114 8.187 8.190 -0.195 0.000 0.491 106 M N 0.519 120.222 119.600 0.171 0.000 2.876 106 M HA 0.355 4.888 4.480 0.087 0.000 0.367 106 M C -0.548 175.782 176.300 0.050 0.000 1.242 106 M CA -0.753 54.607 55.300 0.101 0.000 0.889 106 M CB 0.032 32.670 32.600 0.062 0.000 1.353 106 M HN -0.489 7.999 8.290 0.330 0.000 0.511 107 I N 2.749 123.377 120.570 0.097 0.000 2.270 107 I HA -0.208 3.728 4.170 -0.390 0.000 0.239 107 I C 0.801 176.928 176.117 0.018 0.000 1.080 107 I CA 1.945 63.208 61.300 -0.061 0.000 1.383 107 I CB -0.917 37.153 38.000 0.118 0.000 1.097 107 I HN -0.613 7.800 8.210 0.202 -0.082 0.420 108 F N 0.050 120.020 119.950 0.035 0.000 2.333 108 F HA -0.361 4.254 4.527 0.147 0.000 0.300 108 F C 1.535 177.367 175.800 0.053 0.000 1.083 108 F CA 3.804 61.853 58.000 0.081 0.000 1.395 108 F CB 0.052 39.094 39.000 0.070 0.000 1.056 108 F HN -0.596 7.899 8.300 0.325 0.000 0.529 109 T N 1.655 116.298 114.554 0.148 0.000 2.735 109 T HA -0.378 4.034 4.350 0.103 0.000 0.256 109 T C 1.325 176.014 174.700 -0.019 0.000 1.042 109 T CA 5.043 67.186 62.100 0.072 0.000 1.147 109 T CB -0.027 68.887 68.868 0.078 0.000 0.865 109 T HN -0.267 8.038 8.240 0.174 0.040 0.421 110 L N 0.803 122.004 121.223 -0.037 0.000 1.978 110 L HA -0.503 3.822 4.340 -0.026 0.000 0.218 110 L C 1.723 178.585 176.870 -0.013 0.000 1.075 110 L CA 3.415 58.236 54.840 -0.032 0.000 0.767 110 L CB -0.586 41.443 42.059 -0.051 0.000 0.890 110 L HN -0.701 7.506 8.230 -0.038 0.000 0.434 111 V N -2.267 117.628 119.914 -0.030 0.000 2.277 111 V HA -0.592 3.558 4.120 0.051 0.000 0.253 111 V C 1.745 177.790 176.094 -0.082 0.000 1.067 111 V CA 4.980 67.260 62.300 -0.034 0.000 1.047 111 V CB -0.901 30.857 31.823 -0.107 0.000 0.649 111 V HN -0.555 7.593 8.190 -0.070 0.000 0.447 112 T N 1.641 116.106 114.554 -0.147 0.000 2.622 112 T HA -0.443 3.830 4.350 -0.127 0.000 0.266 112 T C 1.230 175.902 174.700 -0.046 0.000 1.047 112 T CA 5.342 67.372 62.100 -0.116 0.000 1.159 112 T CB -0.590 68.212 68.868 -0.110 0.000 0.863 112 T HN -0.802 7.242 8.240 -0.196 0.079 0.422 113 A N 0.536 123.338 122.820 -0.030 0.000 1.940 113 A HA -0.275 4.039 4.320 -0.009 0.000 0.219 113 A C 2.149 179.728 177.584 -0.008 0.000 1.176 113 A CA 2.989 55.017 52.037 -0.014 0.000 0.631 113 A CB -0.859 18.133 19.000 -0.013 0.000 0.814 113 A HN -0.465 7.664 8.150 -0.034 0.000 0.446 114 V N -0.676 119.236 119.914 -0.003 0.000 2.261 114 V HA -0.665 3.460 4.120 0.008 0.000 0.246 114 V C 1.760 177.854 176.094 0.001 0.000 1.047 114 V CA 4.322 66.627 62.300 0.007 0.000 1.015 114 V CB -0.284 31.556 31.823 0.030 0.000 0.642 114 V HN 0.201 8.304 8.190 -0.005 0.084 0.446 115 Q N -0.401 119.394 119.800 -0.007 0.000 2.082 115 Q HA -0.491 3.848 4.340 -0.002 0.000 0.211 115 Q C 2.186 178.185 176.000 -0.001 0.000 1.002 115 Q CA 3.232 59.032 55.803 -0.006 0.000 0.868 115 Q CB -0.580 28.149 28.738 -0.014 0.000 0.931 115 Q HN 0.329 8.590 8.270 -0.015 0.000 0.414 116 E N -2.428 117.771 120.200 -0.003 0.000 2.097 116 E HA -0.420 3.932 4.350 0.003 0.000 0.196 116 E C 2.449 179.051 176.600 0.003 0.000 1.000 116 E CA 3.119 59.520 56.400 0.001 0.000 0.804 116 E CB -0.681 29.020 29.700 0.001 0.000 0.740 116 E HN -0.521 7.834 8.360 -0.007 0.000 0.454 117 K N -0.211 120.190 120.400 0.002 0.000 1.991 117 K HA -0.244 4.078 4.320 0.003 0.000 0.212 117 K C 2.397 179.000 176.600 0.004 0.000 1.049 117 K CA 2.550 58.839 56.287 0.003 0.000 0.932 117 K CB -0.644 31.858 32.500 0.004 0.000 0.717 117 K HN -0.802 7.358 8.250 0.001 0.090 0.441 118 L N -1.842 119.383 121.223 0.004 0.000 2.013 118 L HA -0.560 3.783 4.340 0.004 0.000 0.212 118 L C 2.167 179.040 176.870 0.005 0.000 1.073 118 L CA 3.351 58.194 54.840 0.004 0.000 0.753 118 L CB -0.614 41.447 42.059 0.004 0.000 0.890 118 L HN -0.069 8.163 8.230 0.004 0.000 0.432 119 N N -2.019 116.684 118.700 0.005 0.000 2.166 119 N HA -0.289 4.454 4.740 0.006 0.000 0.186 119 N C 2.739 178.252 175.510 0.005 0.000 1.019 119 N CA 2.732 55.785 53.050 0.006 0.000 0.856 119 N CB -0.816 37.675 38.487 0.007 0.000 0.993 119 N HN -0.101 8.282 8.380 0.005 0.000 0.426 120 E N 0.428 120.631 120.200 0.005 0.000 2.072 120 E HA -0.210 4.143 4.350 0.005 0.000 0.190 120 E C 2.292 178.894 176.600 0.004 0.000 0.982 120 E CA 2.755 59.158 56.400 0.005 0.000 0.803 120 E CB 0.036 29.739 29.700 0.004 0.000 0.755 120 E HN -0.289 7.953 8.360 0.005 0.120 0.453 121 I N 0.550 121.122 120.570 0.004 0.000 2.133 121 I HA -0.453 3.719 4.170 0.003 0.000 0.238 121 I C 1.809 177.928 176.117 0.003 0.000 1.074 121 I CA 4.584 65.886 61.300 0.004 0.000 1.342 121 I CB 0.057 38.059 38.000 0.003 0.000 1.053 121 I HN 0.240 8.452 8.210 0.004 0.000 0.404 122 V N -1.253 118.663 119.914 0.004 0.000 2.439 122 V HA -0.601 3.521 4.120 0.003 0.000 0.253 122 V C 0.895 176.991 176.094 0.004 0.000 1.074 122 V CA 4.489 66.791 62.300 0.004 0.000 1.076 122 V CB 0.018 31.844 31.823 0.004 0.000 0.664 122 V HN 0.213 8.406 8.190 0.004 0.000 0.461 123 D N -2.389 118.013 120.400 0.004 0.000 2.162 123 D HA -0.233 4.409 4.640 0.004 0.000 0.203 123 D C 2.304 178.607 176.300 0.004 0.000 0.967 123 D CA 2.944 56.947 54.000 0.004 0.000 0.840 123 D CB 0.208 41.010 40.800 0.005 0.000 0.972 123 D HN -0.726 7.623 8.370 0.004 0.023 0.482 124 Q N 0.154 119.956 119.800 0.003 0.000 2.181 124 Q HA -0.293 4.049 4.340 0.003 0.000 0.205 124 Q C 2.688 178.690 176.000 0.003 0.000 0.980 124 Q CA 2.486 58.291 55.803 0.003 0.000 0.862 124 Q CB -0.358 28.381 28.738 0.003 0.000 0.905 124 Q HN -0.251 7.931 8.270 0.004 0.090 0.429 125 I N -2.182 118.389 120.570 0.003 0.000 2.248 125 I HA -0.498 3.673 4.170 0.002 0.000 0.248 125 I C 1.680 177.799 176.117 0.002 0.000 1.107 125 I CA 3.673 64.974 61.300 0.002 0.000 1.373 125 I CB -0.595 37.407 38.000 0.002 0.000 1.055 125 I HN -0.166 8.025 8.210 0.003 0.021 0.418 126 K N -1.516 118.885 120.400 0.003 0.000 2.304 126 K HA -0.301 4.021 4.320 0.003 0.000 0.204 126 K C 1.495 178.096 176.600 0.002 0.000 1.044 126 K CA 2.481 58.769 56.287 0.003 0.000 0.932 126 K CB -0.937 31.565 32.500 0.003 0.000 0.735 126 K HN -0.361 7.777 8.250 0.003 0.114 0.468 127 T N -2.265 112.291 114.554 0.002 0.000 2.674 127 T HA -0.220 4.131 4.350 0.002 0.000 0.265 127 T C 1.475 176.176 174.700 0.002 0.000 1.039 127 T CA 1.766 63.867 62.100 0.002 0.000 1.150 127 T CB 0.351 69.220 68.868 0.002 0.000 0.864 127 T HN -0.161 7.906 8.240 0.002 0.175 0.427 128 R N 0.000 120.501 120.500 0.001 0.000 2.786 128 R HA 0.000 4.340 4.340 0.001 0.000 0.208 128 R CA 0.000 56.101 56.100 0.001 0.000 0.921 128 R CB 0.000 30.300 30.300 0.001 0.000 0.687 128 R HN 0.000 8.271 8.270 0.001 0.000 0.535