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 2gzk_1_A DATA FIRST_RESID 1 DATA SEQUENCE VQDRVKRPMN AFIVWSRDQR RKMALENPRM RNSEISKQLG YQWKMLTEAE DATA SEQUENCE KWPFFQEAQK LQAMHREKYP NYKYRKGETK KKFKDPNAPK RPPSAFFLFC DATA SEQUENCE SEYRPKIKGE HPGLSIGDVA KKLGEMWNNT AADDKQPYEK KAAKLKEKYE DATA SEQUENCE KDIAAYRAK 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 V HA 0.000 4.255 4.120 0.225 0.000 0.244 1 V C 0.000 176.165 176.094 0.118 0.000 1.182 1 V CA 0.000 62.399 62.300 0.165 0.000 1.235 1 V CB 0.000 31.880 31.823 0.095 0.000 1.184 2 Q N 1.688 121.545 119.800 0.095 0.000 2.084 2 Q HA -0.195 4.178 4.340 0.056 0.000 0.202 2 Q C 1.509 177.555 176.000 0.078 0.000 0.978 2 Q CA 2.255 58.099 55.803 0.068 0.000 0.844 2 Q CB -0.486 28.283 28.738 0.050 0.000 0.898 2 Q HN 0.211 8.534 8.270 0.089 0.000 0.426 3 D N 1.411 121.877 120.400 0.111 0.000 3.008 3 D HA 0.102 4.792 4.640 0.084 0.000 0.242 3 D C -0.947 175.468 176.300 0.191 0.000 1.222 3 D CA -0.807 53.268 54.000 0.125 0.000 0.883 3 D CB -1.718 39.149 40.800 0.112 0.000 1.110 3 D HN 0.290 8.733 8.370 0.122 0.000 0.455 4 R N -0.026 120.540 120.500 0.110 0.000 2.570 4 R HA -0.228 4.063 4.340 -0.081 0.000 0.277 4 R C -0.291 175.983 176.300 -0.043 0.000 1.039 4 R CA -0.041 56.053 56.100 -0.010 0.000 1.065 4 R CB 0.084 30.367 30.300 -0.029 0.000 0.964 4 R HN -0.501 7.705 8.270 0.083 0.114 0.428 5 V N -0.702 119.101 119.914 -0.186 0.000 2.585 5 V HA -0.131 3.984 4.120 -0.008 0.000 0.296 5 V C -0.132 175.915 176.094 -0.078 0.000 1.035 5 V CA -0.322 61.898 62.300 -0.134 0.000 1.084 5 V CB 0.097 31.660 31.823 -0.434 0.000 0.953 5 V HN 0.021 7.924 8.190 -0.479 0.000 0.483 6 K N 5.690 126.092 120.400 0.003 0.000 2.447 6 K HA -0.141 4.119 4.320 -0.101 0.000 0.281 6 K C 0.346 176.877 176.600 -0.115 0.000 1.031 6 K CA 0.106 56.366 56.287 -0.045 0.000 1.019 6 K CB 0.210 32.704 32.500 -0.010 0.000 0.918 6 K HN 0.124 8.397 8.250 0.038 0.000 0.476 7 R N 4.948 125.268 120.500 -0.300 0.000 2.537 7 R HA 0.007 3.979 4.340 -0.612 0.000 0.280 7 R C -1.796 174.294 176.300 -0.351 0.000 1.058 7 R CA -1.484 54.336 56.100 -0.467 0.000 1.057 7 R CB 0.201 30.113 30.300 -0.647 0.000 0.973 7 R HN 0.195 8.283 8.270 -0.303 0.000 0.438 8 P HA -0.088 4.268 4.420 -0.107 0.000 0.258 8 P C -0.960 176.245 177.300 -0.159 0.000 1.172 8 P CA 0.611 63.593 63.100 -0.197 0.000 0.762 8 P CB 0.304 31.901 31.700 -0.171 0.000 0.764 9 M N 3.918 123.449 119.600 -0.115 0.000 2.303 9 M HA -0.099 4.304 4.480 -0.130 0.000 0.350 9 M C -0.173 176.066 176.300 -0.102 0.000 1.518 9 M CA 0.515 55.747 55.300 -0.112 0.000 1.070 9 M CB -0.025 32.517 32.600 -0.097 0.000 1.910 9 M HN -0.191 8.047 8.290 -0.087 0.000 0.458 10 N N 2.594 121.231 118.700 -0.105 0.000 2.453 10 N HA -0.141 4.525 4.740 -0.123 0.000 0.253 10 N C 1.147 176.612 175.510 -0.074 0.000 1.252 10 N CA -0.062 52.927 53.050 -0.102 0.000 0.917 10 N CB 1.155 39.590 38.487 -0.087 0.000 1.117 10 N HN -0.054 8.261 8.380 -0.109 0.000 0.442 11 A N 1.721 124.510 122.820 -0.051 0.000 1.958 11 A HA -0.375 4.023 4.320 0.129 0.000 0.221 11 A C 1.865 179.402 177.584 -0.078 0.000 1.178 11 A CA 2.995 55.102 52.037 0.117 0.000 0.642 11 A CB -0.214 19.072 19.000 0.477 0.000 0.816 11 A HN 0.656 8.723 8.150 -0.139 0.000 0.453 12 F N -0.718 118.942 119.950 -0.484 0.000 2.095 12 F HA -0.305 3.087 4.527 -1.892 0.000 0.298 12 F C 1.622 177.208 175.800 -0.357 0.000 1.104 12 F CA 2.117 59.588 58.000 -0.882 0.000 1.232 12 F CB -0.123 38.485 39.000 -0.653 0.000 0.987 12 F HN -0.089 8.158 8.300 -0.040 0.029 0.475 13 I N -1.108 119.253 120.570 -0.348 0.000 2.226 13 I HA -0.474 3.363 4.170 -0.556 0.000 0.245 13 I C 1.825 177.796 176.117 -0.243 0.000 1.100 13 I CA 2.384 63.468 61.300 -0.360 0.000 1.374 13 I CB -1.699 36.177 38.000 -0.206 0.000 1.057 13 I HN -0.322 7.705 8.210 -0.159 0.088 0.413 14 V N 0.292 120.128 119.914 -0.130 0.000 2.252 14 V HA -0.466 3.597 4.120 -0.095 0.000 0.249 14 V C 1.714 177.819 176.094 0.017 0.000 1.056 14 V CA 5.165 67.426 62.300 -0.065 0.000 1.022 14 V CB -0.631 31.159 31.823 -0.056 0.000 0.641 14 V HN -0.639 7.483 8.190 -0.114 0.000 0.445 15 W N 0.101 121.370 121.300 -0.053 0.000 2.355 15 W HA -0.245 4.719 4.660 0.286 -0.133 0.309 15 W C 1.734 178.202 176.519 -0.085 0.000 1.206 15 W CA 3.664 61.075 57.345 0.111 0.000 1.284 15 W CB -0.248 29.336 29.460 0.207 0.000 1.145 15 W HN -0.412 7.910 8.180 0.237 0.000 0.502 16 S N -0.044 115.471 115.700 -0.309 0.000 2.370 16 S HA -0.466 3.602 4.470 -0.671 0.000 0.226 16 S C 2.300 176.663 174.600 -0.394 0.000 1.033 16 S CA 4.500 62.379 58.200 -0.534 0.000 1.011 16 S CB -0.559 62.212 63.200 -0.715 0.000 0.852 16 S HN 0.326 8.306 8.310 -0.271 0.168 0.457 17 R N 0.786 121.118 120.500 -0.281 0.000 2.080 17 R HA -0.421 3.801 4.340 -0.196 0.000 0.236 17 R C 2.305 178.490 176.300 -0.192 0.000 1.137 17 R CA 3.609 59.587 56.100 -0.203 0.000 0.943 17 R CB -0.088 30.122 30.300 -0.149 0.000 0.846 17 R HN 0.259 8.270 8.270 -0.261 0.103 0.431 18 D N -2.536 117.753 120.400 -0.186 0.000 2.194 18 D HA -0.195 4.371 4.640 -0.123 0.000 0.204 18 D C 2.275 178.442 176.300 -0.222 0.000 0.964 18 D CA 2.548 56.455 54.000 -0.155 0.000 0.846 18 D CB -0.542 40.206 40.800 -0.085 0.000 0.962 18 D HN -0.655 7.613 8.370 -0.171 0.000 0.490 19 Q N 0.748 120.308 119.800 -0.400 0.000 2.079 19 Q HA -0.339 3.782 4.340 -0.365 0.000 0.200 19 Q C 2.224 178.018 176.000 -0.343 0.000 0.974 19 Q CA 2.834 58.333 55.803 -0.507 0.000 0.840 19 Q CB -0.203 27.856 28.738 -1.131 0.000 0.898 19 Q HN 0.309 8.295 8.270 -0.473 0.000 0.430 20 R N -0.936 119.372 120.500 -0.320 0.000 2.091 20 R HA -0.323 3.898 4.340 -0.197 0.000 0.238 20 R C 2.291 178.503 176.300 -0.147 0.000 1.136 20 R CA 2.824 58.797 56.100 -0.211 0.000 0.959 20 R CB -0.325 29.859 30.300 -0.193 0.000 0.856 20 R HN 0.352 8.280 8.270 -0.374 0.118 0.437 21 R N -1.473 118.943 120.500 -0.139 0.000 2.073 21 R HA -0.377 3.912 4.340 -0.084 0.000 0.234 21 R C 2.111 178.361 176.300 -0.083 0.000 1.134 21 R CA 3.788 59.830 56.100 -0.097 0.000 0.952 21 R CB -0.256 29.992 30.300 -0.087 0.000 0.850 21 R HN -0.659 7.513 8.270 -0.163 0.000 0.433 22 K N -0.533 119.810 120.400 -0.095 0.000 2.057 22 K HA -0.307 3.982 4.320 -0.051 0.000 0.207 22 K C 2.524 179.086 176.600 -0.063 0.000 1.049 22 K CA 3.131 59.376 56.287 -0.070 0.000 0.931 22 K CB -0.214 32.244 32.500 -0.071 0.000 0.714 22 K HN -0.634 7.543 8.250 -0.122 0.000 0.440 23 M N -1.491 118.058 119.600 -0.085 0.000 2.149 23 M HA -0.384 4.068 4.480 -0.047 0.000 0.261 23 M C 2.051 178.321 176.300 -0.049 0.000 1.064 23 M CA 3.997 59.258 55.300 -0.065 0.000 1.102 23 M CB -0.153 32.398 32.600 -0.082 0.000 1.369 23 M HN 0.382 8.423 8.290 -0.120 0.178 0.408 24 A N -2.265 120.522 122.820 -0.055 0.000 1.972 24 A HA -0.191 4.106 4.320 -0.039 0.000 0.219 24 A C 0.630 178.194 177.584 -0.033 0.000 1.169 24 A CA 2.621 54.632 52.037 -0.043 0.000 0.635 24 A CB -0.624 18.348 19.000 -0.047 0.000 0.810 24 A HN -0.122 7.884 8.150 -0.070 0.102 0.446 25 L N -4.079 117.124 121.223 -0.033 0.000 2.023 25 L HA -0.297 4.030 4.340 -0.022 0.000 0.205 25 L C 1.899 178.758 176.870 -0.018 0.000 1.073 25 L CA 2.154 56.980 54.840 -0.024 0.000 0.745 25 L CB 0.044 42.089 42.059 -0.024 0.000 0.900 25 L HN -0.793 7.282 8.230 -0.040 0.131 0.435 26 E N -3.450 116.739 120.200 -0.018 0.000 2.028 26 E HA -0.203 4.143 4.350 -0.007 0.000 0.191 26 E C 0.850 177.444 176.600 -0.010 0.000 0.988 26 E CA 1.608 58.002 56.400 -0.010 0.000 0.799 26 E CB 0.410 30.106 29.700 -0.007 0.000 0.755 26 E HN -0.408 7.938 8.360 -0.023 0.000 0.447 27 N N 0.579 119.270 118.700 -0.014 0.000 2.442 27 N HA 0.197 4.932 4.740 -0.009 0.000 0.265 27 N C -1.419 174.082 175.510 -0.014 0.000 1.138 27 N CA -1.240 51.802 53.050 -0.013 0.000 0.956 27 N CB 0.077 38.554 38.487 -0.016 0.000 1.067 27 N HN -0.205 8.053 8.380 -0.019 0.111 0.474 28 P HA -0.081 4.332 4.420 -0.011 0.000 0.216 28 P C 0.456 177.749 177.300 -0.012 0.000 1.153 28 P CA 1.808 64.902 63.100 -0.011 0.000 0.844 28 P CB 0.319 32.014 31.700 -0.008 0.000 0.787 29 R N -4.085 116.408 120.500 -0.012 0.000 2.119 29 R HA -0.176 4.157 4.340 -0.011 0.000 0.222 29 R C -0.370 175.921 176.300 -0.015 0.000 1.088 29 R CA 0.067 56.159 56.100 -0.012 0.000 0.984 29 R CB -0.549 29.744 30.300 -0.011 0.000 0.884 29 R HN -0.107 8.157 8.270 -0.011 0.000 0.447 30 M N -5.237 114.353 119.600 -0.017 0.000 2.107 30 M HA -0.324 4.142 4.480 -0.022 0.000 0.190 30 M C -2.021 174.267 176.300 -0.020 0.000 0.436 30 M CA 0.424 55.712 55.300 -0.021 0.000 0.393 30 M CB -1.215 31.370 32.600 -0.025 0.000 1.003 30 M HN -0.297 7.984 8.290 -0.016 0.000 0.939 31 R N 0.495 120.985 120.500 -0.017 0.000 2.442 31 R HA -0.082 4.250 4.340 -0.014 0.000 0.291 31 R C 0.919 177.210 176.300 -0.014 0.000 1.069 31 R CA -0.110 55.981 56.100 -0.014 0.000 1.022 31 R CB 0.443 30.736 30.300 -0.012 0.000 0.976 31 R HN -0.203 8.055 8.270 -0.016 0.002 0.443 32 N N 6.780 125.472 118.700 -0.013 0.000 2.060 32 N HA -0.438 4.291 4.740 -0.019 0.000 0.195 32 N C 1.628 177.136 175.510 -0.003 0.000 1.028 32 N CA 4.318 57.360 53.050 -0.012 0.000 0.861 32 N CB -0.531 37.949 38.487 -0.011 0.000 1.029 32 N HN 0.639 9.011 8.380 -0.013 0.000 0.428 33 S N -0.988 114.712 115.700 0.000 0.000 2.356 33 S HA -0.203 4.278 4.470 0.017 0.000 0.223 33 S C 1.817 176.419 174.600 0.004 0.000 1.032 33 S CA 3.353 61.557 58.200 0.007 0.000 1.005 33 S CB -0.430 62.773 63.200 0.004 0.000 0.867 33 S HN 0.063 8.371 8.310 -0.003 0.000 0.449 34 E N 1.412 121.608 120.200 -0.007 0.000 2.072 34 E HA -0.161 4.173 4.350 -0.027 0.000 0.190 34 E C 2.476 179.069 176.600 -0.012 0.000 0.982 34 E CA 2.420 58.809 56.400 -0.018 0.000 0.803 34 E CB -0.529 29.159 29.700 -0.021 0.000 0.755 34 E HN -0.072 8.212 8.360 -0.008 0.071 0.453 35 I N -0.217 120.348 120.570 -0.009 0.000 2.127 35 I HA -0.443 3.720 4.170 -0.012 0.000 0.241 35 I C 2.527 178.652 176.117 0.014 0.000 1.075 35 I CA 2.809 64.103 61.300 -0.010 0.000 1.334 35 I CB -0.926 37.057 38.000 -0.028 0.000 1.040 35 I HN 0.585 8.679 8.210 -0.012 0.108 0.405 36 S N -0.411 115.305 115.700 0.026 0.000 2.383 36 S HA -0.349 4.164 4.470 0.072 0.000 0.227 36 S C 1.694 176.380 174.600 0.144 0.000 1.026 36 S CA 3.867 62.113 58.200 0.077 0.000 0.981 36 S CB -0.326 62.913 63.200 0.065 0.000 0.818 36 S HN -0.205 8.113 8.310 0.012 0.000 0.472 37 K N 1.708 122.160 120.400 0.087 0.000 1.991 37 K HA -0.374 4.033 4.320 0.146 0.000 0.212 37 K C 2.194 178.841 176.600 0.079 0.000 1.049 37 K CA 2.719 59.051 56.287 0.076 0.000 0.932 37 K CB -0.196 32.286 32.500 -0.030 0.000 0.717 37 K HN -0.358 7.921 8.250 0.047 0.000 0.441 38 Q N -2.055 117.747 119.800 0.003 0.000 2.297 38 Q HA -0.191 4.080 4.340 -0.116 0.000 0.204 38 Q C 1.996 178.166 176.000 0.282 0.000 0.962 38 Q CA 2.512 58.337 55.803 0.037 0.000 0.879 38 Q CB -0.744 27.989 28.738 -0.009 0.000 0.947 38 Q HN -0.630 7.634 8.270 -0.010 0.000 0.462 39 L N 1.768 123.157 121.223 0.278 0.000 1.994 39 L HA -0.293 4.269 4.340 0.370 0.000 0.208 39 L C 1.946 179.261 176.870 0.741 0.000 1.071 39 L CA 3.307 58.385 54.840 0.396 0.000 0.745 39 L CB -0.556 41.620 42.059 0.195 0.000 0.892 39 L HN -0.545 7.660 8.230 0.187 0.138 0.431 40 G N -3.486 105.712 108.800 0.664 0.000 2.432 40 G HA2 -0.359 4.024 3.960 0.704 0.000 0.219 40 G HA3 -0.359 3.845 3.960 0.406 0.000 0.219 40 G C 0.889 176.052 174.900 0.439 0.000 1.135 40 G CA 2.205 47.651 45.100 0.576 0.000 0.767 40 G HN -0.079 8.521 8.290 0.518 0.000 0.550 41 Y N 2.162 122.610 120.300 0.245 0.000 2.070 41 Y HA -0.436 4.176 4.550 0.104 0.000 0.280 41 Y C 2.451 178.452 175.900 0.168 0.000 1.148 41 Y CA 3.314 61.510 58.100 0.160 0.000 1.125 41 Y CB -0.327 38.212 38.460 0.131 0.000 0.975 41 Y HN -0.732 7.848 8.280 0.675 0.105 0.492 42 Q N -1.971 118.093 119.800 0.441 0.000 2.096 42 Q HA -0.455 4.014 4.340 0.214 0.000 0.204 42 Q C 2.101 178.163 176.000 0.104 0.000 0.982 42 Q CA 2.855 58.852 55.803 0.323 0.000 0.850 42 Q CB -0.067 28.990 28.738 0.533 0.000 0.901 42 Q HN -0.084 8.507 8.270 0.534 0.000 0.422 43 W N -0.586 120.672 121.300 -0.071 0.000 2.333 43 W HA -0.372 3.724 4.660 -0.939 0.000 0.316 43 W C 2.169 178.524 176.519 -0.274 0.000 1.215 43 W CA 2.540 59.636 57.345 -0.416 0.000 1.278 43 W CB 0.313 29.729 29.460 -0.075 0.000 1.154 43 W HN -0.317 8.212 8.180 0.596 0.008 0.486 44 K N -2.460 117.838 120.400 -0.170 0.000 2.365 44 K HA -0.218 3.832 4.320 -0.451 0.000 0.199 44 K C 2.095 178.527 176.600 -0.280 0.000 1.045 44 K CA 2.481 58.597 56.287 -0.284 0.000 0.962 44 K CB -0.462 31.944 32.500 -0.158 0.000 0.759 44 K HN -0.499 7.793 8.250 0.069 0.000 0.469 45 M N -2.574 116.901 119.600 -0.208 0.000 2.556 45 M HA -0.176 4.207 4.480 -0.161 0.000 0.245 45 M C 0.000 176.164 176.300 -0.226 0.000 1.128 45 M CA 0.864 56.065 55.300 -0.165 0.000 1.069 45 M CB 0.413 32.979 32.600 -0.057 0.000 1.469 45 M HN -0.764 7.279 8.290 -0.146 0.160 0.494 46 L N -1.010 119.991 121.223 -0.371 0.000 2.472 46 L HA -0.112 4.045 4.340 -0.305 0.000 0.260 46 L C 0.698 177.323 176.870 -0.407 0.000 1.209 46 L CA -0.199 54.379 54.840 -0.436 0.000 0.817 46 L CB 0.519 42.148 42.059 -0.718 0.000 1.106 46 L HN -0.715 7.050 8.230 -0.453 0.193 0.479 47 T N -2.483 111.866 114.554 -0.341 0.000 2.899 47 T HA 0.035 4.236 4.350 -0.249 0.000 0.295 47 T C 1.062 175.558 174.700 -0.341 0.000 1.033 47 T CA -1.352 60.579 62.100 -0.281 0.000 1.084 47 T CB 1.638 70.389 68.868 -0.195 0.000 0.979 47 T HN 0.553 9.003 8.240 -0.321 -0.402 0.532 48 E N 4.861 124.889 120.200 -0.286 0.000 2.153 48 E HA -0.463 3.651 4.350 -0.393 0.000 0.194 48 E C 1.444 177.913 176.600 -0.219 0.000 0.988 48 E CA 3.731 59.954 56.400 -0.296 0.000 0.811 48 E CB -0.261 29.293 29.700 -0.242 0.000 0.746 48 E HN 0.682 8.899 8.360 -0.238 0.000 0.466 49 A N -2.443 120.283 122.820 -0.157 0.000 1.978 49 A HA -0.174 4.146 4.320 0.001 0.000 0.220 49 A C 1.552 179.105 177.584 -0.052 0.000 1.170 49 A CA 2.489 54.490 52.037 -0.061 0.000 0.636 49 A CB -0.911 18.055 19.000 -0.057 0.000 0.810 49 A HN 0.099 8.124 8.150 -0.169 0.024 0.448 50 E N -2.388 117.694 120.200 -0.197 0.000 2.076 50 E HA -0.125 4.136 4.350 -0.148 0.000 0.190 50 E C 2.342 178.726 176.600 -0.361 0.000 0.979 50 E CA 2.225 58.446 56.400 -0.300 0.000 0.807 50 E CB 0.205 29.616 29.700 -0.482 0.000 0.761 50 E HN -0.511 7.551 8.360 -0.256 0.144 0.454 51 K N 0.472 120.587 120.400 -0.475 0.000 2.009 51 K HA -0.306 3.768 4.320 -0.409 0.000 0.210 51 K C 1.584 178.051 176.600 -0.221 0.000 1.049 51 K CA 3.214 59.197 56.287 -0.506 0.000 0.929 51 K CB -0.449 31.539 32.500 -0.853 0.000 0.714 51 K HN -0.603 7.270 8.250 -0.501 0.076 0.440 52 W N -0.572 120.514 121.300 -0.357 0.000 2.298 52 W HA -0.289 4.197 4.660 -0.289 0.000 0.328 52 W C -1.581 174.995 176.519 0.095 0.000 1.259 52 W CA 3.701 60.941 57.345 -0.174 0.000 1.251 52 W CB -1.803 27.582 29.460 -0.124 0.000 1.161 52 W HN 0.391 8.534 8.180 -0.060 0.000 0.466 53 P HA -0.164 4.184 4.420 -0.576 -0.273 0.219 53 P C 1.548 178.902 177.300 0.090 0.000 1.150 53 P CA 2.351 65.334 63.100 -0.195 0.000 0.814 53 P CB -0.232 31.481 31.700 0.022 0.000 0.787 54 F N -1.892 118.114 119.950 0.092 0.000 2.146 54 F HA -0.354 4.280 4.527 0.179 0.000 0.298 54 F C 1.720 177.722 175.800 0.337 0.000 1.096 54 F CA 3.486 61.647 58.000 0.269 0.000 1.275 54 F CB -0.645 38.670 39.000 0.525 0.000 1.008 54 F HN -0.889 7.765 8.300 0.628 0.022 0.480 55 F N -1.454 118.650 119.950 0.256 0.000 2.171 55 F HA -0.418 4.229 4.527 0.200 0.000 0.300 55 F C 2.317 178.096 175.800 -0.034 0.000 1.090 55 F CA 2.413 60.500 58.000 0.145 0.000 1.293 55 F CB -1.063 38.057 39.000 0.200 0.000 1.013 55 F HN 0.689 9.237 8.300 0.727 0.188 0.486 56 Q N -2.402 117.375 119.800 -0.038 0.000 2.124 56 Q HA -0.389 3.832 4.340 -0.197 0.000 0.202 56 Q C 2.385 178.329 176.000 -0.093 0.000 0.977 56 Q CA 3.440 59.118 55.803 -0.210 0.000 0.850 56 Q CB -0.527 27.942 28.738 -0.448 0.000 0.901 56 Q HN -0.028 8.077 8.270 -0.097 0.107 0.429 57 E N -0.222 119.942 120.200 -0.060 0.000 2.051 57 E HA -0.314 3.990 4.350 -0.076 0.000 0.192 57 E C 1.917 178.494 176.600 -0.037 0.000 0.991 57 E CA 2.881 59.242 56.400 -0.064 0.000 0.799 57 E CB -0.373 29.268 29.700 -0.098 0.000 0.748 57 E HN -0.618 7.600 8.360 -0.029 0.124 0.449 58 A N -0.383 122.427 122.820 -0.017 0.000 1.902 58 A HA -0.250 4.045 4.320 -0.042 0.000 0.217 58 A C 2.447 180.017 177.584 -0.023 0.000 1.181 58 A CA 3.149 55.166 52.037 -0.034 0.000 0.623 58 A CB -0.576 18.386 19.000 -0.063 0.000 0.818 58 A HN -0.652 7.508 8.150 0.017 0.000 0.443 59 Q N -1.515 118.281 119.800 -0.006 0.000 2.050 59 Q HA -0.410 3.940 4.340 0.017 0.000 0.202 59 Q C 2.809 178.816 176.000 0.012 0.000 0.980 59 Q CA 3.471 59.281 55.803 0.012 0.000 0.840 59 Q CB -0.079 28.677 28.738 0.030 0.000 0.898 59 Q HN 0.244 8.339 8.270 0.001 0.176 0.424 60 K N -0.257 120.140 120.400 -0.004 0.000 2.097 60 K HA -0.314 4.014 4.320 0.013 0.000 0.206 60 K C 2.550 179.163 176.600 0.022 0.000 1.049 60 K CA 3.263 59.552 56.287 0.004 0.000 0.933 60 K CB -0.225 32.265 32.500 -0.015 0.000 0.717 60 K HN -0.012 8.224 8.250 -0.022 0.000 0.442 61 L N -1.182 120.050 121.223 0.016 0.000 1.970 61 L HA -0.354 4.019 4.340 0.055 0.000 0.212 61 L C 1.823 178.741 176.870 0.081 0.000 1.071 61 L CA 4.098 58.962 54.840 0.041 0.000 0.751 61 L CB -0.198 41.867 42.059 0.010 0.000 0.889 61 L HN -0.060 8.081 8.230 -0.003 0.087 0.432 62 Q N -1.744 118.079 119.800 0.038 0.000 2.167 62 Q HA -0.305 4.058 4.340 0.038 0.000 0.202 62 Q C 2.372 178.427 176.000 0.092 0.000 0.970 62 Q CA 2.583 58.411 55.803 0.042 0.000 0.855 62 Q CB -1.124 27.610 28.738 -0.007 0.000 0.911 62 Q HN 0.245 8.521 8.270 0.009 0.000 0.438 63 A N 0.896 123.759 122.820 0.072 0.000 1.865 63 A HA -0.322 4.040 4.320 0.070 0.000 0.217 63 A C 2.004 179.639 177.584 0.085 0.000 1.191 63 A CA 3.210 55.289 52.037 0.071 0.000 0.623 63 A CB -0.487 18.543 19.000 0.051 0.000 0.826 63 A HN -0.077 8.089 8.150 0.053 0.016 0.444 64 M N -4.562 115.089 119.600 0.085 0.000 2.200 64 M HA -0.301 4.209 4.480 0.049 0.000 0.265 64 M C 1.932 178.301 176.300 0.115 0.000 1.066 64 M CA 3.532 58.875 55.300 0.073 0.000 1.127 64 M CB -0.208 32.420 32.600 0.046 0.000 1.379 64 M HN -0.467 7.869 8.290 0.078 0.000 0.420 65 H N 1.836 120.954 119.070 0.080 0.000 2.326 65 H HA -0.265 4.413 4.556 0.204 0.000 0.301 65 H C 2.151 177.604 175.328 0.209 0.000 1.081 65 H CA 4.925 61.071 56.048 0.162 0.000 1.334 65 H CB 0.811 30.647 29.762 0.124 0.000 1.385 65 H HN 0.043 8.471 8.280 0.245 0.000 0.504 66 R N -2.463 118.238 120.500 0.335 0.000 2.092 66 R HA -0.313 4.224 4.340 0.328 0.000 0.231 66 R C 2.085 178.496 176.300 0.186 0.000 1.119 66 R CA 3.429 59.681 56.100 0.254 0.000 0.970 66 R CB -0.358 30.032 30.300 0.151 0.000 0.864 66 R HN 0.125 8.447 8.270 0.267 0.108 0.440 67 E N -2.177 118.099 120.200 0.127 0.000 2.158 67 E HA -0.175 4.220 4.350 0.075 0.000 0.191 67 E C 1.268 177.890 176.600 0.036 0.000 0.982 67 E CA 1.365 57.809 56.400 0.073 0.000 0.823 67 E CB -0.451 29.278 29.700 0.048 0.000 0.766 67 E HN -0.826 7.611 8.360 0.128 0.000 0.468 68 K N -1.444 118.957 120.400 0.002 0.000 2.002 68 K HA -0.226 4.006 4.320 -0.147 0.000 0.209 68 K C 0.798 177.263 176.600 -0.224 0.000 1.048 68 K CA 2.054 58.241 56.287 -0.167 0.000 0.930 68 K CB 0.632 32.942 32.500 -0.317 0.000 0.714 68 K HN -0.442 7.757 8.250 0.048 0.080 0.438 69 Y N -0.753 119.550 120.300 0.005 0.000 2.404 69 Y HA 0.220 4.795 4.550 0.042 0.000 0.344 69 Y C -1.631 174.307 175.900 0.063 0.000 0.995 69 Y CA -2.663 55.463 58.100 0.043 0.000 1.201 69 Y CB -0.576 37.922 38.460 0.064 0.000 1.151 69 Y HN -0.646 7.763 8.280 0.215 0.000 0.517 70 P HA -0.128 4.352 4.420 0.100 0.000 0.217 70 P C -0.158 177.225 177.300 0.139 0.000 1.154 70 P CA 1.811 64.985 63.100 0.123 0.000 0.841 70 P CB 0.930 32.680 31.700 0.082 0.000 0.788 71 N N -5.060 113.748 118.700 0.180 0.000 2.631 71 N HA -0.028 4.785 4.740 0.121 0.000 0.255 71 N C -0.402 175.232 175.510 0.206 0.000 1.037 71 N CA 0.076 53.223 53.050 0.161 0.000 0.919 71 N CB 0.965 39.533 38.487 0.136 0.000 1.708 71 N HN -0.377 8.137 8.380 0.223 0.000 0.530 72 Y N 3.371 123.738 120.300 0.112 0.000 2.569 72 Y HA -0.152 4.422 4.550 0.040 0.000 0.332 72 Y C -1.008 174.899 175.900 0.013 0.000 1.120 72 Y CA 0.866 59.008 58.100 0.071 0.000 1.416 72 Y CB -0.069 38.450 38.460 0.099 0.000 1.210 72 Y HN -0.314 8.190 8.280 0.374 0.000 0.528 73 K N 5.438 125.611 120.400 -0.379 0.000 2.842 73 K HA -0.030 3.998 4.320 -0.487 0.000 0.293 73 K C -2.510 173.945 176.600 -0.241 0.000 1.068 73 K CA -1.364 54.734 56.287 -0.315 0.000 0.827 73 K CB 1.918 34.391 32.500 -0.044 0.000 1.524 73 K HN -0.309 7.706 8.250 -0.393 0.000 0.368 74 Y N 2.141 122.287 120.300 -0.257 0.000 2.677 74 Y HA -0.151 4.264 4.550 -0.226 0.000 0.335 74 Y C -0.758 175.063 175.900 -0.131 0.000 1.162 74 Y CA 1.169 59.148 58.100 -0.202 0.000 1.483 74 Y CB -0.214 38.133 38.460 -0.188 0.000 1.209 74 Y HN 0.183 8.462 8.280 -0.003 0.000 0.528 75 R N 7.466 127.661 120.500 -0.509 0.000 2.536 75 R HA 0.142 4.254 4.340 -0.380 0.000 0.279 75 R C -0.821 174.989 176.300 -0.817 0.000 1.001 75 R CA -1.456 54.349 56.100 -0.492 0.000 1.027 75 R CB 1.371 31.524 30.300 -0.245 0.000 1.096 75 R HN 0.068 8.119 8.270 -0.365 0.000 0.502 76 K N 2.133 122.211 120.400 -0.536 0.000 2.245 76 K HA -0.100 3.838 4.320 -0.637 0.000 0.281 76 K C 0.873 177.311 176.600 -0.271 0.000 1.079 76 K CA -0.294 55.732 56.287 -0.436 0.000 1.000 76 K CB -0.384 31.988 32.500 -0.213 0.000 1.038 76 K HN 0.397 8.434 8.250 -0.354 0.000 0.430 77 G N 7.882 116.538 108.800 -0.240 0.000 3.090 77 G HA2 -0.079 3.830 3.960 -0.085 0.000 0.259 77 G HA3 -0.079 3.874 3.960 -0.011 0.000 0.259 77 G C -0.827 174.050 174.900 -0.038 0.000 0.797 77 G CA -0.273 44.781 45.100 -0.078 0.000 2.032 77 G HN 0.241 8.318 8.290 -0.356 0.000 0.614 78 E N 2.906 123.067 120.200 -0.066 0.000 3.541 78 E HA -0.096 4.234 4.350 -0.032 0.000 0.521 78 E C -0.438 176.129 176.600 -0.055 0.000 0.390 78 E CA 0.930 57.295 56.400 -0.057 0.000 3.173 78 E CB 1.293 30.941 29.700 -0.086 0.000 2.100 78 E HN 0.157 8.378 8.360 -0.093 0.083 0.407 79 T N -4.363 110.136 114.554 -0.092 0.000 2.578 79 T HA 0.023 4.336 4.350 -0.062 0.000 0.235 79 T C 0.171 174.770 174.700 -0.168 0.000 1.411 79 T CA 0.095 62.142 62.100 -0.088 0.000 1.094 79 T CB 0.544 69.378 68.868 -0.056 0.000 2.062 79 T HN -0.572 7.590 8.240 -0.129 0.000 0.418 80 K N 1.511 121.820 120.400 -0.152 0.000 2.032 80 K HA -0.150 4.049 4.320 -0.202 0.000 0.209 80 K C 0.275 176.577 176.600 -0.497 0.000 1.048 80 K CA 2.522 58.676 56.287 -0.222 0.000 0.927 80 K CB -0.210 32.239 32.500 -0.086 0.000 0.712 80 K HN 0.086 8.278 8.250 -0.096 0.000 0.441 81 K N -6.021 114.209 120.400 -0.284 0.000 2.911 81 K HA 0.017 4.090 4.320 -0.412 0.000 0.239 81 K C -0.204 176.202 176.600 -0.323 0.000 1.090 81 K CA 0.369 56.482 56.287 -0.291 0.000 1.225 81 K CB -1.520 30.945 32.500 -0.058 0.000 1.087 81 K HN -0.190 7.976 8.250 -0.140 0.000 0.464 82 K N 0.414 120.527 120.400 -0.479 0.000 2.076 82 K HA -0.098 4.122 4.320 -0.168 0.000 0.204 82 K C 0.501 177.000 176.600 -0.169 0.000 1.051 82 K CA 1.545 57.671 56.287 -0.268 0.000 0.949 82 K CB 0.410 32.797 32.500 -0.190 0.000 0.726 82 K HN -0.629 7.082 8.250 -0.714 0.110 0.443 83 F N -1.658 118.299 119.950 0.011 0.000 2.272 83 F HA 0.208 4.735 4.527 0.001 0.000 0.316 83 F C -0.749 175.058 175.800 0.013 0.000 1.068 83 F CA -2.486 55.519 58.000 0.008 0.000 1.114 83 F CB -0.230 38.777 39.000 0.010 0.000 1.611 83 F HN -0.808 6.763 8.300 -1.214 0.000 0.519 84 K N 0.592 121.246 120.400 0.424 0.000 2.351 84 K HA -0.236 4.174 4.320 0.150 0.000 0.287 84 K C -0.806 175.997 176.600 0.339 0.000 1.068 84 K CA 0.151 56.593 56.287 0.258 0.000 0.998 84 K CB -0.674 31.921 32.500 0.159 0.000 0.968 84 K HN -0.062 8.442 8.250 0.423 0.000 0.464 85 D N 6.328 126.827 120.400 0.165 0.000 2.358 85 D HA 0.103 4.877 4.640 0.224 0.000 0.258 85 D C 0.263 176.641 176.300 0.130 0.000 1.223 85 D CA -2.139 51.943 54.000 0.137 0.000 0.886 85 D CB 0.945 41.751 40.800 0.010 0.000 1.120 85 D HN -0.031 8.390 8.370 0.086 0.000 0.482 86 P HA -0.077 4.400 4.420 0.096 0.000 0.217 86 P C -0.797 176.548 177.300 0.076 0.000 1.150 86 P CA 1.411 64.582 63.100 0.117 0.000 0.832 86 P CB 0.278 32.056 31.700 0.131 0.000 0.787 87 N N -2.688 116.059 118.700 0.079 0.000 2.610 87 N HA 0.073 4.833 4.740 0.033 0.000 0.307 87 N C -1.147 174.333 175.510 -0.050 0.000 1.813 87 N CA -1.144 51.936 53.050 0.049 0.000 0.901 87 N CB -0.040 38.508 38.487 0.102 0.000 1.354 87 N HN -0.247 8.344 8.380 0.118 -0.140 0.491 88 A N 1.623 124.368 122.820 -0.124 0.000 2.440 88 A HA 0.059 3.994 4.320 -0.642 0.000 0.251 88 A C -1.620 175.872 177.584 -0.153 0.000 1.089 88 A CA -1.217 50.648 52.037 -0.287 0.000 0.779 88 A CB -0.163 18.724 19.000 -0.188 0.000 1.022 88 A HN -0.472 7.645 8.150 -0.055 0.000 0.492 89 P HA -0.009 4.440 4.420 0.048 0.000 0.268 89 P C -1.445 175.944 177.300 0.148 0.000 1.205 89 P CA -0.449 62.697 63.100 0.077 0.000 0.771 89 P CB 0.905 32.693 31.700 0.146 0.000 0.858 90 K N 3.521 123.958 120.400 0.061 0.000 2.349 90 K HA -0.102 4.148 4.320 -0.116 0.000 0.288 90 K C 0.187 176.573 176.600 -0.357 0.000 1.058 90 K CA -0.091 56.141 56.287 -0.091 0.000 0.953 90 K CB -0.098 32.373 32.500 -0.049 0.000 0.997 90 K HN 0.094 8.391 8.250 0.078 0.000 0.477 91 R N 4.454 124.560 120.500 -0.657 0.000 2.679 91 R HA -0.010 3.001 4.340 -2.216 0.000 0.269 91 R C -1.637 174.375 176.300 -0.480 0.000 1.076 91 R CA -1.576 53.883 56.100 -1.069 0.000 1.160 91 R CB -0.701 29.150 30.300 -0.748 0.000 1.054 91 R HN 0.157 8.169 8.270 -0.430 0.000 0.507 92 P HA 0.108 4.471 4.420 -0.095 0.000 0.265 92 P C -2.094 175.137 177.300 -0.115 0.000 1.193 92 P CA -1.292 61.724 63.100 -0.141 0.000 0.765 92 P CB -0.442 31.221 31.700 -0.062 0.000 0.823 93 P HA 0.002 4.402 4.420 -0.034 0.000 0.264 93 P C -0.673 176.617 177.300 -0.016 0.000 1.193 93 P CA 0.352 63.441 63.100 -0.018 0.000 0.763 93 P CB 0.344 32.065 31.700 0.035 0.000 0.810 94 S N 2.417 118.066 115.700 -0.085 0.000 2.572 94 S HA -0.181 4.258 4.470 -0.051 0.000 0.279 94 S C 1.847 176.483 174.600 0.061 0.000 1.341 94 S CA -0.371 57.775 58.200 -0.090 0.000 1.043 94 S CB 0.974 63.965 63.200 -0.349 0.000 0.887 94 S HN -0.254 7.961 8.310 -0.158 0.000 0.516 95 A N 9.765 132.668 122.820 0.138 0.000 1.917 95 A HA -0.244 4.267 4.320 0.318 0.000 0.219 95 A C 1.706 179.365 177.584 0.125 0.000 1.182 95 A CA 3.020 55.210 52.037 0.255 0.000 0.633 95 A CB -0.625 18.588 19.000 0.355 0.000 0.819 95 A HN 0.678 8.903 8.150 0.124 0.000 0.448 96 F N -0.174 119.586 119.950 -0.316 0.000 2.069 96 F HA -0.333 3.018 4.527 -1.960 0.000 0.298 96 F C 1.240 176.899 175.800 -0.235 0.000 1.113 96 F CA 1.606 59.061 58.000 -0.910 0.000 1.214 96 F CB -0.522 37.952 39.000 -0.876 0.000 0.978 96 F HN -0.558 7.820 8.300 0.139 0.006 0.474 97 F N -2.070 117.646 119.950 -0.391 0.000 2.171 97 F HA -0.350 3.801 4.527 -0.627 0.000 0.300 97 F C 2.399 178.081 175.800 -0.198 0.000 1.090 97 F CA 2.029 59.796 58.000 -0.389 0.000 1.293 97 F CB -1.010 37.848 39.000 -0.236 0.000 1.013 97 F HN -0.272 8.062 8.300 0.171 0.068 0.486 98 L N -0.883 120.437 121.223 0.162 0.000 2.012 98 L HA -0.499 3.926 4.340 0.142 0.000 0.210 98 L C 1.970 179.008 176.870 0.280 0.000 1.073 98 L CA 3.354 58.325 54.840 0.217 0.000 0.748 98 L CB -0.491 41.766 42.059 0.330 0.000 0.891 98 L HN 0.426 8.564 8.230 0.185 0.203 0.431 99 F N -0.102 119.904 119.950 0.093 0.000 2.134 99 F HA -0.349 4.328 4.527 0.249 0.000 0.299 99 F C 1.731 177.478 175.800 -0.088 0.000 1.097 99 F CA 2.212 60.211 58.000 -0.002 0.000 1.264 99 F CB -0.235 38.598 39.000 -0.278 0.000 1.001 99 F HN 0.121 8.592 8.300 0.284 0.000 0.479 100 C N 0.031 119.123 119.300 -0.347 0.000 2.413 100 C HA -0.627 3.489 4.460 -0.574 0.000 0.276 100 C C 1.876 176.692 174.990 -0.291 0.000 1.236 100 C CA 4.112 62.841 59.018 -0.482 0.000 1.735 100 C CB -0.744 26.588 27.740 -0.679 0.000 2.031 100 C HN 0.565 8.440 8.230 -0.265 0.196 0.474 101 S N 0.756 116.347 115.700 -0.182 0.000 2.370 101 S HA -0.354 4.033 4.470 -0.138 0.000 0.226 101 S C 1.480 176.060 174.600 -0.034 0.000 1.033 101 S CA 3.667 61.806 58.200 -0.100 0.000 1.011 101 S CB -0.428 62.745 63.200 -0.044 0.000 0.852 101 S HN 0.168 8.206 8.310 -0.153 0.180 0.457 102 E N 0.151 120.376 120.200 0.040 0.000 2.077 102 E HA -0.238 4.172 4.350 0.101 0.000 0.193 102 E C 2.234 178.924 176.600 0.150 0.000 0.989 102 E CA 2.613 59.096 56.400 0.139 0.000 0.800 102 E CB 0.209 30.093 29.700 0.308 0.000 0.746 102 E HN -0.596 7.719 8.360 0.053 0.077 0.452 103 Y N -2.439 117.718 120.300 -0.237 0.000 2.517 103 Y HA 0.010 4.470 4.550 -0.150 0.000 0.281 103 Y C 1.354 177.141 175.900 -0.189 0.000 1.125 103 Y CA 0.526 58.474 58.100 -0.253 0.000 1.283 103 Y CB 0.102 38.276 38.460 -0.478 0.000 1.042 103 Y HN -0.348 7.918 8.280 -0.023 0.000 0.547 104 R N 0.950 121.412 120.500 -0.063 0.000 2.136 104 R HA -0.439 3.838 4.340 -0.105 0.000 0.242 104 R C -1.095 175.158 176.300 -0.078 0.000 1.131 104 R CA 5.741 61.785 56.100 -0.093 0.000 0.937 104 R CB -2.012 28.221 30.300 -0.113 0.000 0.863 104 R HN 0.146 8.228 8.270 -0.074 0.143 0.435 105 P HA -0.075 4.310 4.420 -0.059 0.000 0.220 105 P C 1.327 178.576 177.300 -0.086 0.000 1.148 105 P CA 2.377 65.436 63.100 -0.069 0.000 0.803 105 P CB -0.653 31.012 31.700 -0.058 0.000 0.782 106 K N -1.615 118.707 120.400 -0.130 0.000 2.103 106 K HA -0.184 4.047 4.320 -0.148 0.000 0.204 106 K C 2.577 179.106 176.600 -0.118 0.000 1.052 106 K CA 2.819 58.999 56.287 -0.180 0.000 0.945 106 K CB -0.272 31.994 32.500 -0.390 0.000 0.722 106 K HN -0.553 7.476 8.250 -0.135 0.139 0.443 107 I N -0.962 119.560 120.570 -0.081 0.000 2.226 107 I HA -0.324 4.015 4.170 0.006 -0.165 0.245 107 I C 2.009 178.130 176.117 0.007 0.000 1.100 107 I CA 1.775 63.064 61.300 -0.018 0.000 1.374 107 I CB -1.137 36.855 38.000 -0.014 0.000 1.057 107 I HN 0.425 8.494 8.210 -0.090 0.087 0.413 108 K N -0.340 120.049 120.400 -0.017 0.000 2.211 108 K HA -0.145 4.320 4.320 0.017 -0.135 0.203 108 K C 2.373 178.968 176.600 -0.009 0.000 1.050 108 K CA 3.008 59.291 56.287 -0.006 0.000 0.945 108 K CB -0.873 31.613 32.500 -0.023 0.000 0.732 108 K HN -0.698 7.529 8.250 -0.039 0.000 0.451 109 G N -0.638 108.144 108.800 -0.031 0.000 2.408 109 G HA2 -0.193 3.741 3.960 -0.043 0.000 0.217 109 G HA3 -0.193 3.763 3.960 -0.059 -0.031 0.217 109 G C 0.854 175.725 174.900 -0.047 0.000 1.150 109 G CA 1.348 46.421 45.100 -0.045 0.000 0.776 109 G HN -0.587 7.520 8.290 -0.043 0.158 0.542 110 E N 0.093 120.282 120.200 -0.018 0.000 2.047 110 E HA -0.213 4.090 4.350 -0.079 0.000 0.191 110 E C 0.561 177.072 176.600 -0.149 0.000 0.987 110 E CA 1.885 58.273 56.400 -0.021 0.000 0.799 110 E CB 0.665 30.442 29.700 0.128 0.000 0.752 110 E HN -0.512 7.737 8.360 -0.003 0.110 0.449 111 H N -3.472 115.586 119.070 -0.020 0.000 2.906 111 H HA 0.388 4.936 4.556 -0.013 0.000 0.324 111 H C -1.763 173.553 175.328 -0.020 0.000 0.973 111 H CA -2.471 53.568 56.048 -0.015 0.000 1.321 111 H CB 1.625 31.382 29.762 -0.009 0.000 1.535 111 H HN -0.387 7.988 8.280 0.158 0.000 0.518 112 P HA 0.141 4.664 4.420 0.015 -0.094 0.237 112 P C -0.860 176.459 177.300 0.032 0.000 1.723 112 P CA 0.057 63.170 63.100 0.022 0.000 0.882 112 P CB -1.410 30.287 31.700 -0.005 0.000 1.810 113 G N -0.223 108.608 108.800 0.052 0.000 5.528 113 G HA2 0.090 4.061 3.960 0.019 0.000 0.194 113 G HA3 0.090 4.076 3.960 0.043 0.000 0.194 113 G C -1.600 173.313 174.900 0.022 0.000 0.679 113 G CA 0.656 45.776 45.100 0.035 0.000 0.640 113 G HN -0.067 8.167 8.290 0.078 0.102 0.397 114 L N 0.898 122.129 121.223 0.012 0.000 2.362 114 L HA 0.378 4.709 4.340 -0.014 0.000 0.275 114 L C -0.567 176.291 176.870 -0.019 0.000 0.998 114 L CA -1.274 53.562 54.840 -0.008 0.000 0.820 114 L CB 2.073 44.126 42.059 -0.010 0.000 1.270 114 L HN -0.301 7.939 8.230 0.015 0.000 0.415 115 S N 2.588 118.272 115.700 -0.026 0.000 2.572 115 S HA -0.018 4.434 4.470 -0.030 0.000 0.279 115 S C 1.076 175.648 174.600 -0.048 0.000 1.341 115 S CA -0.565 57.615 58.200 -0.034 0.000 1.043 115 S CB 1.098 64.279 63.200 -0.032 0.000 0.887 115 S HN 0.201 8.495 8.310 -0.026 0.000 0.516 116 I N 2.591 123.128 120.570 -0.055 0.000 2.248 116 I HA -0.363 3.763 4.170 -0.074 0.000 0.248 116 I C 2.106 178.165 176.117 -0.097 0.000 1.107 116 I CA 2.192 63.447 61.300 -0.075 0.000 1.373 116 I CB -1.234 36.721 38.000 -0.075 0.000 1.055 116 I HN 0.447 8.629 8.210 -0.048 0.000 0.418 117 G N -3.521 105.227 108.800 -0.086 0.000 2.422 117 G HA2 -0.198 3.684 3.960 -0.130 0.000 0.218 117 G HA3 -0.198 3.716 3.960 -0.078 0.000 0.218 117 G C 1.497 176.344 174.900 -0.088 0.000 1.140 117 G CA 1.623 46.665 45.100 -0.097 0.000 0.775 117 G HN 0.118 8.353 8.290 -0.069 0.014 0.545 118 D N 1.445 121.806 120.400 -0.067 0.000 2.277 118 D HA -0.059 4.553 4.640 -0.047 0.000 0.208 118 D C 2.329 178.593 176.300 -0.060 0.000 0.962 118 D CA 2.083 56.051 54.000 -0.054 0.000 0.865 118 D CB 0.242 41.017 40.800 -0.042 0.000 0.939 118 D HN -0.351 7.833 8.370 -0.061 0.150 0.510 119 V N -1.628 118.241 119.914 -0.075 0.000 2.594 119 V HA -0.279 3.810 4.120 -0.052 0.000 0.253 119 V C 1.005 177.039 176.094 -0.099 0.000 1.069 119 V CA 3.060 65.314 62.300 -0.076 0.000 1.082 119 V CB -1.268 30.504 31.823 -0.086 0.000 0.680 119 V HN -0.534 7.575 8.190 -0.081 0.032 0.469 120 A N -0.225 122.512 122.820 -0.139 0.000 1.933 120 A HA -0.244 3.915 4.320 -0.268 0.000 0.218 120 A C 1.685 179.242 177.584 -0.045 0.000 1.175 120 A CA 2.892 54.821 52.037 -0.181 0.000 0.628 120 A CB -0.715 18.140 19.000 -0.240 0.000 0.814 120 A HN -0.586 7.445 8.150 -0.137 0.036 0.444 121 K N -2.259 118.133 120.400 -0.013 0.000 2.057 121 K HA -0.322 4.043 4.320 0.076 0.000 0.207 121 K C 2.064 178.702 176.600 0.063 0.000 1.049 121 K CA 3.044 59.354 56.287 0.039 0.000 0.931 121 K CB -0.644 31.864 32.500 0.013 0.000 0.714 121 K HN -0.443 7.654 8.250 -0.040 0.129 0.440 122 K N -0.430 119.989 120.400 0.033 0.000 2.057 122 K HA -0.235 4.121 4.320 0.060 0.000 0.207 122 K C 2.150 178.818 176.600 0.114 0.000 1.049 122 K CA 2.238 58.560 56.287 0.058 0.000 0.931 122 K CB -0.921 31.601 32.500 0.037 0.000 0.714 122 K HN -0.848 7.304 8.250 -0.001 0.098 0.440 123 L N -1.542 119.730 121.223 0.083 0.000 2.079 123 L HA -0.315 4.085 4.340 0.100 0.000 0.210 123 L C 2.124 179.243 176.870 0.415 0.000 1.081 123 L CA 3.082 58.009 54.840 0.145 0.000 0.752 123 L CB -1.277 40.733 42.059 -0.082 0.000 0.896 123 L HN -0.384 7.774 8.230 0.016 0.081 0.433 124 G N -3.338 105.696 108.800 0.390 0.000 2.476 124 G HA2 -0.405 3.817 3.960 0.436 0.000 0.218 124 G HA3 -0.405 3.731 3.960 0.293 0.000 0.218 124 G C 0.904 175.961 174.900 0.261 0.000 1.164 124 G CA 2.313 47.636 45.100 0.372 0.000 0.768 124 G HN 0.281 8.634 8.290 0.273 0.100 0.560 125 E N 1.056 121.376 120.200 0.200 0.000 2.152 125 E HA -0.248 4.173 4.350 0.119 0.000 0.192 125 E C 2.250 178.955 176.600 0.176 0.000 0.983 125 E CA 2.029 58.518 56.400 0.148 0.000 0.818 125 E CB -0.550 29.213 29.700 0.105 0.000 0.758 125 E HN -0.752 7.718 8.360 0.184 0.000 0.467 126 M N -0.231 119.519 119.600 0.249 0.000 2.394 126 M HA -0.279 4.324 4.480 0.205 0.000 0.264 126 M C 1.997 178.510 176.300 0.355 0.000 1.073 126 M CA 3.500 58.974 55.300 0.291 0.000 1.111 126 M CB -0.202 32.614 32.600 0.360 0.000 1.401 126 M HN -0.590 7.778 8.290 0.261 0.078 0.448 127 W N -1.862 119.513 121.300 0.125 0.000 2.358 127 W HA -0.280 4.378 4.660 -0.003 0.000 0.303 127 W C -0.686 175.755 176.519 -0.131 0.000 1.208 127 W CA 2.136 59.466 57.345 -0.025 0.000 1.274 127 W CB 0.264 29.584 29.460 -0.233 0.000 1.138 127 W HN 0.219 8.555 8.180 0.509 0.149 0.515 128 N N -3.906 114.766 118.700 -0.047 0.000 2.188 128 N HA -0.139 4.408 4.740 -0.321 0.000 0.184 128 N C 0.908 176.323 175.510 -0.158 0.000 1.018 128 N CA 2.210 55.155 53.050 -0.174 0.000 0.858 128 N CB -0.106 38.335 38.487 -0.076 0.000 0.989 128 N HN -0.797 7.636 8.380 0.106 0.010 0.426 129 N N -2.052 116.610 118.700 -0.064 0.000 2.331 129 N HA -0.054 4.648 4.740 -0.062 0.000 0.180 129 N C 0.365 175.807 175.510 -0.113 0.000 1.019 129 N CA 1.159 54.177 53.050 -0.053 0.000 0.881 129 N CB 0.698 39.200 38.487 0.025 0.000 0.972 129 N HN -0.669 7.606 8.380 0.009 0.111 0.435 130 T N 3.388 117.830 114.554 -0.186 0.000 2.867 130 T HA -0.177 4.039 4.350 -0.223 0.000 0.297 130 T C -0.899 173.610 174.700 -0.318 0.000 0.989 130 T CA 1.862 63.784 62.100 -0.295 0.000 1.159 130 T CB 0.419 68.999 68.868 -0.480 0.000 0.928 130 T HN -0.446 7.560 8.240 -0.157 0.139 0.538 131 A N 6.522 129.205 122.820 -0.228 0.000 2.445 131 A HA -0.069 4.139 4.320 -0.187 0.000 0.242 131 A C 0.631 178.079 177.584 -0.227 0.000 1.075 131 A CA 0.126 52.048 52.037 -0.191 0.000 0.777 131 A CB 0.877 19.806 19.000 -0.119 0.000 1.013 131 A HN 0.176 8.215 8.150 -0.185 0.000 0.493 132 A N 2.633 125.330 122.820 -0.206 0.000 1.883 132 A HA -0.332 3.827 4.320 -0.268 0.000 0.217 132 A C 1.834 179.338 177.584 -0.133 0.000 1.186 132 A CA 3.240 55.158 52.037 -0.199 0.000 0.624 132 A CB -0.597 18.304 19.000 -0.164 0.000 0.822 132 A HN 0.655 8.695 8.150 -0.184 0.000 0.444 133 D N -4.127 116.217 120.400 -0.094 0.000 2.117 133 D HA -0.219 4.398 4.640 -0.039 0.000 0.197 133 D C 1.101 177.387 176.300 -0.023 0.000 0.987 133 D CA 2.747 56.718 54.000 -0.049 0.000 0.829 133 D CB -0.377 40.400 40.800 -0.039 0.000 0.961 133 D HN 0.108 8.419 8.370 -0.099 0.000 0.460 134 D N -2.547 117.824 120.400 -0.049 0.000 2.144 134 D HA -0.149 4.520 4.640 0.048 0.000 0.200 134 D C 1.137 177.450 176.300 0.022 0.000 0.978 134 D CA 2.318 56.312 54.000 -0.011 0.000 0.833 134 D CB -0.023 40.735 40.800 -0.069 0.000 0.961 134 D HN -0.043 8.189 8.370 -0.084 0.088 0.470 135 K N -3.697 116.626 120.400 -0.129 0.000 2.305 135 K HA -0.200 3.880 4.320 -0.400 0.000 0.199 135 K C 1.873 178.539 176.600 0.110 0.000 1.047 135 K CA 2.125 58.307 56.287 -0.175 0.000 0.976 135 K CB -0.232 32.034 32.500 -0.391 0.000 0.765 135 K HN -0.409 7.647 8.250 -0.181 0.085 0.474 136 Q N 1.748 121.589 119.800 0.069 0.000 2.077 136 Q HA -0.152 4.385 4.340 0.056 -0.164 0.206 136 Q C -0.877 175.218 176.000 0.157 0.000 0.989 136 Q CA 4.597 60.449 55.803 0.082 0.000 0.853 136 Q CB -2.413 26.342 28.738 0.028 0.000 0.907 136 Q HN 0.037 8.161 8.270 0.003 0.148 0.418 137 P HA -0.210 4.244 4.420 0.056 0.000 0.216 137 P C 1.569 178.938 177.300 0.116 0.000 1.150 137 P CA 3.056 66.219 63.100 0.106 0.000 0.843 137 P CB -0.549 31.169 31.700 0.030 0.000 0.787 138 Y N -3.202 117.140 120.300 0.070 0.000 2.145 138 Y HA -0.384 4.218 4.550 0.086 0.000 0.286 138 Y C 2.467 178.421 175.900 0.091 0.000 1.145 138 Y CA 2.939 61.098 58.100 0.098 0.000 1.148 138 Y CB -1.034 37.520 38.460 0.156 0.000 0.981 138 Y HN -0.694 8.069 8.280 0.832 0.017 0.507 139 E N -1.074 119.297 120.200 0.286 0.000 2.077 139 E HA -0.486 3.971 4.350 0.178 0.000 0.193 139 E C 2.539 179.206 176.600 0.111 0.000 0.989 139 E CA 3.176 59.681 56.400 0.175 0.000 0.800 139 E CB -0.577 29.205 29.700 0.136 0.000 0.746 139 E HN -0.581 7.977 8.360 0.330 0.000 0.452 140 K N -2.082 118.374 120.400 0.094 0.000 2.097 140 K HA -0.315 4.033 4.320 0.047 0.000 0.206 140 K C 2.154 178.783 176.600 0.048 0.000 1.049 140 K CA 2.412 58.733 56.287 0.056 0.000 0.933 140 K CB -0.700 31.825 32.500 0.042 0.000 0.717 140 K HN 0.286 8.603 8.250 0.112 0.000 0.442 141 K N -0.423 120.008 120.400 0.051 0.000 2.032 141 K HA -0.330 4.001 4.320 0.019 0.000 0.209 141 K C 2.142 178.767 176.600 0.043 0.000 1.048 141 K CA 3.209 59.515 56.287 0.033 0.000 0.927 141 K CB -0.129 32.380 32.500 0.015 0.000 0.712 141 K HN -0.210 7.983 8.250 0.068 0.098 0.441 142 A N -1.298 121.560 122.820 0.062 0.000 1.902 142 A HA -0.293 4.048 4.320 0.036 0.000 0.217 142 A C 1.959 179.571 177.584 0.046 0.000 1.181 142 A CA 2.983 55.050 52.037 0.050 0.000 0.623 142 A CB -0.692 18.343 19.000 0.059 0.000 0.818 142 A HN -0.186 7.939 8.150 0.087 0.077 0.443 143 A N -1.951 120.899 122.820 0.050 0.000 1.933 143 A HA -0.317 4.034 4.320 0.051 0.000 0.218 143 A C 2.244 179.855 177.584 0.044 0.000 1.175 143 A CA 3.172 55.237 52.037 0.046 0.000 0.628 143 A CB -0.780 18.244 19.000 0.039 0.000 0.814 143 A HN 0.257 8.357 8.150 0.056 0.083 0.444 144 K N -2.013 118.410 120.400 0.038 0.000 2.057 144 K HA -0.167 4.171 4.320 0.031 0.000 0.206 144 K C 2.688 179.313 176.600 0.043 0.000 1.050 144 K CA 2.014 58.321 56.287 0.034 0.000 0.935 144 K CB -0.429 32.085 32.500 0.025 0.000 0.715 144 K HN -0.235 7.939 8.250 0.037 0.098 0.439 145 L N -1.597 119.652 121.223 0.045 0.000 2.201 145 L HA -0.307 4.065 4.340 0.052 0.000 0.212 145 L C 1.781 178.708 176.870 0.095 0.000 1.105 145 L CA 2.683 57.556 54.840 0.054 0.000 0.775 145 L CB -0.674 41.405 42.059 0.034 0.000 0.913 145 L HN -0.149 8.025 8.230 0.040 0.080 0.440 146 K N 0.345 120.803 120.400 0.098 0.000 2.063 146 K HA -0.441 4.029 4.320 0.250 0.000 0.208 146 K C 1.872 178.560 176.600 0.146 0.000 1.048 146 K CA 3.709 60.093 56.287 0.162 0.000 0.928 146 K CB -0.433 32.138 32.500 0.119 0.000 0.713 146 K HN 0.400 8.468 8.250 0.070 0.224 0.442 147 E N -1.612 118.637 120.200 0.083 0.000 2.085 147 E HA -0.365 4.008 4.350 0.037 0.000 0.194 147 E C 2.561 179.191 176.600 0.051 0.000 0.994 147 E CA 3.011 59.441 56.400 0.050 0.000 0.801 147 E CB -0.320 29.400 29.700 0.034 0.000 0.743 147 E HN -0.584 7.818 8.360 0.071 0.000 0.453 148 K N -1.011 119.432 120.400 0.071 0.000 2.057 148 K HA -0.317 4.031 4.320 0.047 0.000 0.207 148 K C 2.516 179.180 176.600 0.105 0.000 1.049 148 K CA 2.948 59.279 56.287 0.072 0.000 0.931 148 K CB -0.133 32.411 32.500 0.072 0.000 0.714 148 K HN -0.835 7.370 8.250 0.076 0.090 0.440 149 Y N 1.824 122.127 120.300 0.005 0.000 2.224 149 Y HA -0.257 4.469 4.550 0.000 -0.175 0.289 149 Y C 1.739 177.642 175.900 0.005 0.000 1.146 149 Y CA 1.501 59.601 58.100 0.001 0.000 1.182 149 Y CB -0.250 38.207 38.460 -0.004 0.000 0.983 149 Y HN 0.360 8.588 8.280 0.233 0.191 0.524 150 E N -2.077 118.019 120.200 -0.173 0.000 2.110 150 E HA -0.450 3.629 4.350 -0.451 0.000 0.193 150 E C 2.380 178.882 176.600 -0.164 0.000 0.988 150 E CA 3.434 59.684 56.400 -0.249 0.000 0.804 150 E CB -0.578 29.058 29.700 -0.107 0.000 0.745 150 E HN 0.210 8.466 8.360 0.002 0.105 0.458 151 K N -1.209 119.145 120.400 -0.076 0.000 2.057 151 K HA -0.318 3.981 4.320 -0.036 0.000 0.207 151 K C 2.380 178.959 176.600 -0.035 0.000 1.049 151 K CA 3.099 59.364 56.287 -0.037 0.000 0.931 151 K CB -0.410 32.088 32.500 -0.003 0.000 0.714 151 K HN -0.744 7.370 8.250 -0.043 0.111 0.440 152 D N -0.004 120.373 120.400 -0.037 0.000 2.117 152 D HA -0.241 4.416 4.640 0.030 0.000 0.197 152 D C 2.426 178.704 176.300 -0.037 0.000 0.987 152 D CA 3.442 57.441 54.000 -0.002 0.000 0.829 152 D CB -0.063 40.786 40.800 0.081 0.000 0.961 152 D HN -0.656 7.589 8.370 -0.035 0.104 0.460 153 I N -0.282 120.170 120.570 -0.197 0.000 2.546 153 I HA -0.404 3.745 4.170 -0.035 0.000 0.255 153 I C 0.480 176.596 176.117 -0.003 0.000 1.163 153 I CA 1.063 62.276 61.300 -0.144 0.000 1.457 153 I CB -0.395 37.381 38.000 -0.373 0.000 1.092 153 I HN 0.023 7.945 8.210 -0.347 0.080 0.434 154 A N -0.084 122.709 122.820 -0.045 0.000 1.930 154 A HA -0.319 3.994 4.320 -0.012 0.000 0.217 154 A C 1.742 179.335 177.584 0.015 0.000 1.175 154 A CA 3.283 55.312 52.037 -0.014 0.000 0.627 154 A CB -1.218 17.766 19.000 -0.028 0.000 0.815 154 A HN 0.313 8.284 8.150 -0.090 0.125 0.443 155 A N -1.157 121.682 122.820 0.031 0.000 1.933 155 A HA -0.158 4.343 4.320 0.023 -0.167 0.218 155 A C 1.149 178.781 177.584 0.079 0.000 1.175 155 A CA 2.258 54.322 52.037 0.045 0.000 0.628 155 A CB -0.543 18.488 19.000 0.051 0.000 0.814 155 A HN -0.293 7.774 8.150 0.019 0.094 0.444 156 Y N -1.551 118.733 120.300 -0.026 0.000 2.181 156 Y HA -0.362 4.184 4.550 -0.005 0.000 0.288 156 Y C 2.302 178.189 175.900 -0.021 0.000 1.146 156 Y CA 3.224 61.314 58.100 -0.018 0.000 1.164 156 Y CB 0.231 38.678 38.460 -0.022 0.000 0.982 156 Y HN -0.647 7.639 8.280 0.193 0.109 0.515 157 R N -3.087 117.393 120.500 -0.033 0.000 2.092 157 R HA -0.201 4.016 4.340 -0.204 0.000 0.231 157 R C -0.238 175.996 176.300 -0.110 0.000 1.119 157 R CA 0.699 56.734 56.100 -0.109 0.000 0.970 157 R CB 0.555 30.837 30.300 -0.030 0.000 0.864 157 R HN -0.275 7.952 8.270 0.080 0.091 0.440 158 A N -2.897 119.886 122.820 -0.062 0.000 2.530 158 A HA 0.175 4.455 4.320 -0.066 0.000 0.297 158 A C -2.345 175.225 177.584 -0.023 0.000 1.059 158 A CA -0.349 51.658 52.037 -0.049 0.000 0.782 158 A CB 1.706 20.683 19.000 -0.038 0.000 1.301 158 A HN -0.047 8.002 8.150 -0.033 0.080 0.394 159 K N 0.000 120.388 120.400 -0.020 0.000 2.780 159 K HA 0.000 4.323 4.320 0.005 0.000 0.191 159 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 159 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 159 K HN 0.000 8.232 8.250 -0.031 0.000 0.543