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 2jp2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSMTEETHPD DDSYIVRVKA VVMTRDDSSG GWFPQEGGGI SRVGVCKVMH DATA SEQUENCE PEGNGRSGFL IHGERQKDKL VVLECYVRKD LVYTKANPTF HHWKVDNRKF DATA SEQUENCE GLTFQSPADA RAFDRGVRKA IEDLIE 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 3.954 3.960 -0.011 0.000 0.244 1 G C 0.000 174.893 174.900 -0.011 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 S N -0.483 115.208 115.700 -0.014 0.000 2.356 2 S HA -0.168 4.287 4.470 -0.024 0.000 0.223 2 S C 0.150 174.740 174.600 -0.017 0.000 1.032 2 S CA 1.823 60.012 58.200 -0.018 0.000 1.005 2 S CB 0.082 63.274 63.200 -0.014 0.000 0.867 2 S HN 0.016 8.318 8.310 -0.013 0.000 0.449 3 M N 0.249 119.842 119.600 -0.012 0.000 2.367 3 M HA 0.093 4.566 4.480 -0.012 0.000 0.339 3 M C -1.182 175.114 176.300 -0.007 0.000 1.177 3 M CA -0.103 55.191 55.300 -0.010 0.000 1.068 3 M CB 0.796 33.391 32.600 -0.008 0.000 1.602 3 M HN -0.597 7.686 8.290 -0.011 0.000 0.457 4 T N 0.992 115.543 114.554 -0.005 0.000 2.183 4 T HA -0.276 4.075 4.350 0.001 0.000 0.552 4 T C -1.245 173.459 174.700 0.007 0.000 0.866 4 T CA 1.124 63.225 62.100 0.001 0.000 2.936 4 T CB -0.438 68.431 68.868 0.002 0.000 1.770 4 T HN 0.260 8.495 8.240 -0.008 0.000 0.456 5 E N 5.363 125.568 120.200 0.009 0.000 2.001 5 E HA 0.149 4.520 4.350 0.035 0.000 0.279 5 E C 0.019 176.664 176.600 0.075 0.000 1.045 5 E CA -0.722 55.697 56.400 0.032 0.000 0.833 5 E CB 0.569 30.264 29.700 -0.010 0.000 1.077 5 E HN 0.002 8.363 8.360 0.001 0.000 0.397 6 E N 4.337 124.583 120.200 0.076 0.000 3.099 6 E HA 0.143 4.544 4.350 0.084 0.000 0.259 6 E C -0.415 176.232 176.600 0.080 0.000 1.274 6 E CA -1.240 55.205 56.400 0.075 0.000 1.111 6 E CB 0.737 30.459 29.700 0.036 0.000 1.327 6 E HN -0.028 8.364 8.360 0.053 0.000 0.652 7 T N -5.204 109.356 114.554 0.009 0.000 6.885 7 T HA -0.445 4.195 4.350 -0.040 -0.314 0.286 7 T C -0.797 173.708 174.700 -0.325 0.000 2.119 7 T CA 2.964 64.989 62.100 -0.124 0.000 3.358 7 T CB -1.126 67.618 68.868 -0.207 0.000 1.764 7 T HN 0.401 8.661 8.240 0.033 0.000 1.202 8 H N -2.960 116.080 119.070 -0.049 0.000 2.027 8 H HA 0.309 4.651 4.556 -0.358 0.000 0.209 8 H C -1.549 173.835 175.328 0.094 0.000 0.903 8 H CA 2.551 58.528 56.048 -0.119 0.000 1.078 8 H CB -0.415 29.256 29.762 -0.150 0.000 1.248 8 H HN 0.019 8.290 8.280 0.112 0.075 0.432 9 P HA -0.039 4.473 4.420 0.154 0.000 0.215 9 P C -0.034 177.317 177.300 0.085 0.000 1.157 9 P CA 2.588 65.770 63.100 0.137 0.000 0.869 9 P CB 0.227 31.986 31.700 0.098 0.000 0.781 10 D N -5.152 115.291 120.400 0.072 0.000 2.363 10 D HA -0.190 4.466 4.640 0.028 0.000 0.226 10 D C 0.299 176.627 176.300 0.046 0.000 1.020 10 D CA 0.547 54.574 54.000 0.044 0.000 0.892 10 D CB 0.130 40.954 40.800 0.039 0.000 0.900 10 D HN 0.071 8.490 8.370 0.082 0.000 0.531 11 D N -3.623 116.831 120.400 0.090 0.000 4.428 11 D HA -0.601 4.265 4.640 0.377 0.000 0.207 11 D C 0.602 177.033 176.300 0.219 0.000 0.964 11 D CA 3.032 57.142 54.000 0.185 0.000 2.109 11 D CB -1.094 39.654 40.800 -0.086 0.000 1.140 11 D HN -0.073 8.171 8.370 0.112 0.193 0.408 12 D N -0.740 119.734 120.400 0.124 0.000 4.435 12 D HA -0.422 4.253 4.640 0.059 0.000 0.221 12 D C -0.501 175.858 176.300 0.097 0.000 1.021 12 D CA 2.590 56.640 54.000 0.083 0.000 2.165 12 D CB -1.067 39.763 40.800 0.049 0.000 1.159 12 D HN 0.316 8.713 8.370 0.078 0.020 0.408 13 S N -0.994 114.751 115.700 0.076 0.000 2.701 13 S HA 0.002 4.480 4.470 0.013 0.000 0.220 13 S C -0.309 174.298 174.600 0.011 0.000 0.954 13 S CA 0.228 58.434 58.200 0.011 0.000 0.936 13 S CB 0.346 63.509 63.200 -0.062 0.000 0.777 13 S HN -0.034 8.268 8.310 0.070 0.050 0.518 14 Y N 0.429 120.717 120.300 -0.020 0.000 2.650 14 Y HA -0.247 4.422 4.550 0.007 -0.116 0.342 14 Y C 0.846 176.752 175.900 0.010 0.000 1.110 14 Y CA 1.469 59.571 58.100 0.003 0.000 1.438 14 Y CB -0.919 37.552 38.460 0.018 0.000 1.181 14 Y HN -0.570 7.820 8.280 0.343 0.095 0.526 15 I N -0.776 119.846 120.570 0.088 0.000 3.035 15 I HA 0.036 4.247 4.170 0.068 0.000 0.271 15 I C -0.596 175.572 176.117 0.085 0.000 1.190 15 I CA 0.431 61.772 61.300 0.069 0.000 1.472 15 I CB 0.736 38.758 38.000 0.036 0.000 1.116 15 I HN 0.027 8.242 8.210 0.008 0.000 0.443 16 V N 1.590 121.574 119.914 0.117 0.000 2.760 16 V HA 0.210 4.386 4.120 0.093 0.000 0.309 16 V C -1.885 174.338 176.094 0.216 0.000 1.077 16 V CA -1.077 61.294 62.300 0.119 0.000 0.910 16 V CB 3.287 35.145 31.823 0.059 0.000 1.008 16 V HN -0.381 7.883 8.190 0.122 0.000 0.424 17 R N 7.569 128.171 120.500 0.170 0.000 2.502 17 R HA 0.439 5.041 4.340 0.247 -0.114 0.300 17 R C -0.993 175.382 176.300 0.126 0.000 0.984 17 R CA -0.954 55.247 56.100 0.169 0.000 0.882 17 R CB 1.227 31.580 30.300 0.089 0.000 1.180 17 R HN 0.261 8.602 8.270 0.119 0.000 0.444 18 V N 0.470 120.473 119.914 0.148 0.000 3.181 18 V HA 0.526 4.705 4.120 0.099 0.000 0.314 18 V C -2.671 173.471 176.094 0.081 0.000 1.173 18 V CA -3.500 58.876 62.300 0.126 0.000 1.052 18 V CB 3.527 35.471 31.823 0.201 0.000 1.123 18 V HN 0.840 9.028 8.190 0.179 0.109 0.454 19 K N -1.795 118.643 120.400 0.063 0.000 2.471 19 K HA 0.799 5.310 4.320 0.020 -0.179 0.252 19 K C -1.910 174.705 176.600 0.024 0.000 0.938 19 K CA -1.358 54.948 56.287 0.032 0.000 0.796 19 K CB 2.659 35.174 32.500 0.025 0.000 1.161 19 K HN -0.177 8.120 8.250 0.079 0.000 0.425 20 A N 2.200 125.004 122.820 -0.026 0.000 2.511 20 A HA 0.296 4.668 4.320 -0.043 -0.078 0.293 20 A C -3.088 174.428 177.584 -0.114 0.000 1.098 20 A CA -0.344 51.644 52.037 -0.082 0.000 0.643 20 A CB 3.404 22.291 19.000 -0.187 0.000 1.302 20 A HN 0.260 8.393 8.150 -0.030 0.000 0.446 21 V N 0.342 120.159 119.914 -0.163 0.000 2.350 21 V HA 0.123 4.183 4.120 -0.100 0.000 0.276 21 V C 0.027 175.999 176.094 -0.204 0.000 1.028 21 V CA -0.931 61.283 62.300 -0.142 0.000 0.860 21 V CB 1.061 32.824 31.823 -0.101 0.000 0.990 21 V HN -0.049 8.019 8.190 -0.204 0.000 0.453 22 V N 6.236 126.057 119.914 -0.154 0.000 2.409 22 V HA 0.009 4.011 4.120 -0.197 0.000 0.270 22 V C -0.838 175.149 176.094 -0.178 0.000 1.019 22 V CA 0.207 62.408 62.300 -0.165 0.000 1.066 22 V CB -1.328 30.427 31.823 -0.114 0.000 1.021 22 V HN -0.306 7.815 8.190 -0.114 0.000 0.476 23 M N 7.605 127.082 119.600 -0.206 0.000 2.706 23 M HA 0.511 5.041 4.480 -0.099 -0.109 0.304 23 M C -0.589 175.714 176.300 0.005 0.000 1.217 23 M CA -1.817 53.443 55.300 -0.066 0.000 0.922 23 M CB 2.891 35.557 32.600 0.111 0.000 1.637 23 M HN 0.592 8.598 8.290 -0.305 0.101 0.492 24 T N -1.053 113.541 114.554 0.067 0.000 2.886 24 T HA 0.225 4.810 4.350 0.392 0.000 0.330 24 T C -2.583 172.106 174.700 -0.020 0.000 1.488 24 T CA -0.698 61.447 62.100 0.076 0.000 1.054 24 T CB 1.670 70.403 68.868 -0.225 0.000 1.348 24 T HN 0.130 8.372 8.240 0.003 0.000 0.489 25 R N 5.972 126.366 120.500 -0.176 0.000 2.358 25 R HA 0.624 5.138 4.340 -0.053 -0.206 0.309 25 R C -1.538 174.725 176.300 -0.062 0.000 1.026 25 R CA -1.789 54.108 56.100 -0.338 0.000 0.909 25 R CB 2.237 31.837 30.300 -1.166 0.000 1.153 25 R HN -0.166 8.049 8.270 -0.092 0.000 0.515 26 D N 8.689 129.233 120.400 0.240 0.000 2.482 26 D HA -0.180 4.555 4.640 0.158 0.000 0.244 26 D C 0.102 176.396 176.300 -0.009 0.000 1.242 26 D CA 1.475 55.572 54.000 0.161 0.000 1.097 26 D CB -0.130 40.797 40.800 0.211 0.000 1.109 26 D HN 0.585 9.310 8.370 0.591 0.000 0.510 27 D N 5.267 125.631 120.400 -0.059 0.000 4.520 27 D HA -0.491 4.088 4.640 -0.103 0.000 0.212 27 D C -0.303 175.908 176.300 -0.149 0.000 0.773 27 D CA 3.436 57.378 54.000 -0.096 0.000 1.822 27 D CB -0.668 40.094 40.800 -0.062 0.000 1.073 27 D HN 0.349 8.671 8.370 -0.052 0.017 0.411 28 S N -0.480 115.141 115.700 -0.133 0.000 3.067 28 S HA 0.155 4.502 4.470 -0.205 0.000 0.253 28 S C -1.403 173.111 174.600 -0.143 0.000 0.942 28 S CA -0.067 58.041 58.200 -0.154 0.000 1.197 28 S CB 2.058 65.184 63.200 -0.122 0.000 1.143 28 S HN -0.238 7.991 8.310 -0.106 0.018 0.638 29 S N 3.450 119.064 115.700 -0.143 0.000 2.898 29 S HA -0.181 4.195 4.470 -0.158 0.000 0.324 29 S C 1.366 175.850 174.600 -0.194 0.000 1.171 29 S CA 1.118 59.209 58.200 -0.183 0.000 1.288 29 S CB -0.750 62.299 63.200 -0.253 0.000 1.490 29 S HN -0.165 7.954 8.310 -0.125 0.116 0.570 30 G N 8.450 117.162 108.800 -0.145 0.000 4.148 30 G HA2 -0.453 3.453 3.960 -0.090 0.000 0.221 30 G HA3 -0.453 3.440 3.960 -0.111 0.000 0.221 30 G C -1.036 173.809 174.900 -0.092 0.000 1.373 30 G CA 0.390 45.425 45.100 -0.108 0.000 0.940 30 G HN 0.314 8.525 8.290 -0.130 0.000 0.610 31 G N -0.956 107.788 108.800 -0.092 0.000 2.491 31 G HA2 -0.056 3.708 3.960 -0.326 0.000 0.183 31 G HA3 -0.056 3.840 3.960 -0.107 0.000 0.183 31 G C -2.677 172.145 174.900 -0.130 0.000 1.221 31 G CA -0.412 44.582 45.100 -0.176 0.000 0.996 31 G HN -0.386 7.797 8.290 -0.064 0.068 0.474 32 W N 1.855 123.181 121.300 0.044 0.000 2.510 32 W HA 0.189 5.095 4.660 0.081 -0.197 0.388 32 W C -0.195 176.415 176.519 0.152 0.000 1.092 32 W CA -0.562 56.826 57.345 0.071 0.000 1.562 32 W CB -0.425 29.021 29.460 -0.022 0.000 1.603 32 W HN -0.033 8.179 8.180 0.053 0.000 0.396 33 F N 1.864 121.917 119.950 0.171 0.000 2.422 33 F HA 0.552 5.146 4.527 0.112 0.000 0.333 33 F C -2.306 173.562 175.800 0.114 0.000 1.095 33 F CA -3.871 54.194 58.000 0.109 0.000 1.038 33 F CB 1.160 40.183 39.000 0.038 0.000 1.156 33 F HN 0.756 9.310 8.300 0.424 0.000 0.483 34 P HA 0.088 4.602 4.420 -0.124 -0.168 0.268 34 P C -0.238 176.995 177.300 -0.111 0.000 1.282 34 P CA -0.491 62.572 63.100 -0.062 0.000 0.880 34 P CB 0.083 31.799 31.700 0.028 0.000 0.971 35 Q N 2.657 122.253 119.800 -0.340 0.000 2.061 35 Q HA -0.261 3.979 4.340 -0.166 0.000 0.204 35 Q C 0.390 176.360 176.000 -0.050 0.000 0.984 35 Q CA 1.808 57.466 55.803 -0.242 0.000 0.846 35 Q CB 0.259 28.804 28.738 -0.322 0.000 0.902 35 Q HN 0.236 8.255 8.270 -0.417 0.000 0.421 36 E N -3.732 116.426 120.200 -0.069 0.000 2.447 36 E HA 0.119 4.467 4.350 -0.003 0.000 0.279 36 E C -0.231 176.346 176.600 -0.037 0.000 1.053 36 E CA -0.963 55.417 56.400 -0.032 0.000 0.840 36 E CB 2.864 32.543 29.700 -0.034 0.000 1.409 36 E HN -0.655 7.639 8.360 -0.110 0.000 0.461 37 G N 0.505 109.292 108.800 -0.022 0.000 5.452 37 G HA2 -0.419 3.531 3.960 -0.016 0.000 0.310 37 G HA3 -0.419 3.522 3.960 -0.032 0.000 0.310 37 G C 0.406 175.297 174.900 -0.014 0.000 1.392 37 G CA 0.844 45.930 45.100 -0.022 0.000 0.942 37 G HN 0.219 8.501 8.290 -0.013 0.000 0.776 38 G N 4.579 113.368 108.800 -0.020 0.000 5.266 38 G HA2 -0.467 3.487 3.960 -0.009 0.000 0.262 38 G HA3 -0.467 3.495 3.960 0.005 0.000 0.262 38 G C 0.570 175.464 174.900 -0.009 0.000 1.359 38 G CA 0.452 45.547 45.100 -0.008 0.000 0.955 38 G HN -0.105 8.122 8.290 -0.034 0.042 0.754 39 G N 3.720 112.518 108.800 -0.004 0.000 2.852 39 G HA2 0.009 3.969 3.960 -0.001 0.000 0.280 39 G HA3 0.009 3.969 3.960 -0.000 0.000 0.280 39 G C -0.823 174.071 174.900 -0.009 0.000 0.731 39 G CA -0.470 44.628 45.100 -0.003 0.000 2.037 39 G HN -0.159 8.090 8.290 -0.001 0.040 0.560 40 I N 0.484 121.044 120.570 -0.015 0.000 8.987 40 I HA -0.510 3.645 4.170 -0.025 0.000 0.126 40 I C -1.710 174.392 176.117 -0.025 0.000 1.864 40 I CA 0.482 61.771 61.300 -0.019 0.000 2.042 40 I CB -0.916 37.079 38.000 -0.010 0.000 3.930 40 I HN -0.005 8.154 8.210 -0.016 0.041 0.170 41 S N 4.707 120.388 115.700 -0.031 0.000 2.557 41 S HA 0.317 4.856 4.470 -0.026 -0.085 0.291 41 S C -1.601 172.989 174.600 -0.016 0.000 1.116 41 S CA -0.717 57.465 58.200 -0.030 0.000 0.992 41 S CB 2.656 65.828 63.200 -0.046 0.000 1.028 41 S HN 0.425 8.714 8.310 -0.034 0.000 0.484 42 R N 7.440 127.934 120.500 -0.010 0.000 2.891 42 R HA 0.099 4.441 4.340 0.004 0.000 0.248 42 R C -1.900 174.418 176.300 0.030 0.000 1.439 42 R CA -0.489 55.611 56.100 -0.001 0.000 1.288 42 R CB -0.323 29.964 30.300 -0.022 0.000 1.212 42 R HN 0.237 8.311 8.270 -0.015 0.186 0.605 43 V N 3.803 123.755 119.914 0.063 0.000 2.834 43 V HA 0.052 4.262 4.120 0.149 0.000 0.313 43 V C -1.263 174.973 176.094 0.237 0.000 1.060 43 V CA -0.553 61.828 62.300 0.134 0.000 0.989 43 V CB 2.464 34.339 31.823 0.087 0.000 1.041 43 V HN -0.532 7.685 8.190 0.045 0.000 0.459 44 G N 1.469 110.494 108.800 0.376 0.000 2.606 44 G HA2 0.658 4.818 3.960 0.325 0.000 0.300 44 G HA3 0.658 5.099 3.960 0.709 -0.055 0.300 44 G C -3.315 171.722 174.900 0.229 0.000 1.360 44 G CA 0.108 45.469 45.100 0.434 0.000 0.783 44 G HN 0.458 8.965 8.290 0.363 0.000 0.484 45 V N -1.131 118.832 119.914 0.082 0.000 2.531 45 V HA 0.618 4.841 4.120 -0.080 -0.151 0.301 45 V C -1.328 174.643 176.094 -0.205 0.000 1.034 45 V CA -1.337 60.924 62.300 -0.065 0.000 0.865 45 V CB 3.876 35.683 31.823 -0.027 0.000 0.995 45 V HN 0.323 8.502 8.190 0.171 0.113 0.424 46 C N 4.577 123.692 119.300 -0.307 0.000 2.345 46 C HA 0.656 5.083 4.460 -0.233 -0.107 0.323 46 C C -1.163 173.737 174.990 -0.150 0.000 1.276 46 C CA -3.099 55.734 59.018 -0.309 0.000 1.543 46 C CB 2.535 29.943 27.740 -0.553 0.000 2.211 46 C HN 0.255 8.329 8.230 -0.261 0.000 0.493 47 K N 7.308 127.626 120.400 -0.135 0.000 2.220 47 K HA 0.125 4.283 4.320 -0.461 -0.115 0.283 47 K C -0.836 175.600 176.600 -0.274 0.000 1.098 47 K CA -0.114 55.991 56.287 -0.302 0.000 0.928 47 K CB -0.138 32.187 32.500 -0.292 0.000 1.214 47 K HN 0.362 8.549 8.250 -0.104 0.000 0.442 48 V N 2.747 122.510 119.914 -0.252 0.000 3.665 48 V HA 0.225 4.280 4.120 -0.108 0.000 0.279 48 V C -1.184 174.838 176.094 -0.120 0.000 1.000 48 V CA -1.344 60.882 62.300 -0.122 0.000 0.935 48 V CB 1.821 33.659 31.823 0.026 0.000 1.240 48 V HN -0.299 7.720 8.190 -0.284 0.000 0.418 49 M N -4.525 115.074 119.600 -0.002 0.000 2.895 49 M HA 0.366 4.947 4.480 0.056 -0.067 0.271 49 M C -1.143 175.253 176.300 0.159 0.000 1.174 49 M CA -0.252 55.085 55.300 0.063 0.000 0.816 49 M CB 2.056 34.667 32.600 0.020 0.000 1.647 49 M HN -0.341 7.971 8.290 0.036 0.000 0.506 50 H N -2.498 116.577 119.070 0.008 0.000 2.646 50 H HA 0.512 5.093 4.556 0.041 0.000 0.325 50 H C -0.386 174.944 175.328 0.002 0.000 1.075 50 H CA -2.293 53.768 56.048 0.022 0.000 1.421 50 H CB -0.039 29.738 29.762 0.025 0.000 1.461 50 H HN 0.426 9.085 8.280 0.630 0.000 0.525 51 P HA -0.264 4.106 4.420 -0.084 0.000 0.226 51 P C 0.203 177.407 177.300 -0.161 0.000 1.146 51 P CA 1.697 64.746 63.100 -0.086 0.000 0.773 51 P CB 0.003 31.684 31.700 -0.032 0.000 0.772 52 E N -1.901 118.150 120.200 -0.249 0.000 2.118 52 E HA -0.247 4.029 4.350 -0.123 0.000 0.195 52 E C 1.040 177.458 176.600 -0.303 0.000 0.992 52 E CA 0.353 56.605 56.400 -0.248 0.000 0.804 52 E CB -0.376 29.209 29.700 -0.191 0.000 0.741 52 E HN -0.060 8.091 8.360 -0.225 0.074 0.458 53 G N 0.180 108.689 108.800 -0.485 0.000 2.636 53 G HA2 -0.329 3.464 3.960 -0.279 0.000 0.261 53 G HA3 -0.329 3.521 3.960 -0.184 0.000 0.261 53 G C -0.796 173.977 174.900 -0.211 0.000 1.018 53 G CA 0.276 45.200 45.100 -0.293 0.000 1.308 53 G HN -0.162 7.659 8.290 -0.758 0.014 0.514 54 N N 2.432 121.022 118.700 -0.183 0.000 2.305 54 N HA 0.113 4.845 4.740 -0.014 0.000 0.248 54 N C 0.521 176.068 175.510 0.061 0.000 1.290 54 N CA -0.532 52.522 53.050 0.006 0.000 0.873 54 N CB 0.708 39.277 38.487 0.137 0.000 1.261 54 N HN 0.002 8.216 8.380 -0.277 0.000 0.504 55 G N 1.287 110.100 108.800 0.022 0.000 2.708 55 G HA2 -0.530 3.428 3.960 -0.003 0.000 0.229 55 G HA3 -0.530 3.443 3.960 0.022 0.000 0.229 55 G C -0.645 174.282 174.900 0.046 0.000 1.236 55 G CA 0.156 45.270 45.100 0.023 0.000 0.749 55 G HN 0.356 8.629 8.290 -0.028 0.000 0.515 56 R N 3.275 123.839 120.500 0.106 0.000 2.504 56 R HA -0.222 4.132 4.340 0.023 0.000 0.291 56 R C -1.547 174.795 176.300 0.070 0.000 0.974 56 R CA 0.439 56.583 56.100 0.074 0.000 1.077 56 R CB 0.632 30.961 30.300 0.049 0.000 0.926 56 R HN -0.385 7.870 8.270 0.140 0.099 0.407 57 S N 4.141 119.813 115.700 -0.047 0.000 2.648 57 S HA 0.259 4.696 4.470 -0.055 0.000 0.305 57 S C -0.776 173.663 174.600 -0.267 0.000 1.094 57 S CA -0.949 57.162 58.200 -0.149 0.000 0.983 57 S CB 3.840 66.888 63.200 -0.253 0.000 1.101 57 S HN 0.012 8.287 8.310 -0.059 0.000 0.514 58 G N -1.313 107.276 108.800 -0.351 0.000 3.108 58 G HA2 0.805 4.600 3.960 -0.276 0.000 0.268 58 G HA3 0.805 4.615 3.960 -0.250 0.000 0.268 58 G C -2.459 172.022 174.900 -0.699 0.000 1.361 58 G CA -1.341 43.528 45.100 -0.385 0.000 1.047 58 G HN 0.400 8.382 8.290 -0.285 0.137 0.540 59 F N -3.430 116.407 119.950 -0.189 0.000 2.588 59 F HA 0.424 5.012 4.527 -0.124 -0.136 0.310 59 F C -1.891 173.801 175.800 -0.179 0.000 1.082 59 F CA -0.849 57.055 58.000 -0.160 0.000 0.929 59 F CB 5.318 44.232 39.000 -0.143 0.000 1.254 59 F HN -0.373 7.835 8.300 -0.154 0.000 0.455 60 L N 0.919 122.185 121.223 0.073 0.000 2.406 60 L HA 0.530 5.060 4.340 0.101 -0.129 0.270 60 L C -1.851 175.052 176.870 0.055 0.000 0.982 60 L CA -1.116 53.773 54.840 0.083 0.000 0.843 60 L CB 3.650 45.772 42.059 0.104 0.000 1.225 60 L HN 0.219 8.495 8.230 0.077 0.000 0.412 61 I N 7.298 127.908 120.570 0.066 0.000 2.372 61 I HA 0.039 4.225 4.170 0.028 0.000 0.298 61 I C -1.530 174.697 176.117 0.183 0.000 1.137 61 I CA 0.243 61.574 61.300 0.052 0.000 1.314 61 I CB -1.270 36.667 38.000 -0.106 0.000 1.444 61 I HN 0.409 8.659 8.210 0.065 0.000 0.541 62 H N 9.358 128.467 119.070 0.065 0.000 2.572 62 H HA 0.719 5.544 4.556 0.163 -0.171 0.359 62 H C -1.569 173.900 175.328 0.234 0.000 1.134 62 H CA -2.005 54.128 56.048 0.143 0.000 1.187 62 H CB 4.279 34.091 29.762 0.083 0.000 1.597 62 H HN -0.217 8.160 8.280 0.161 0.000 0.524 63 G N 3.427 112.150 108.800 -0.127 0.000 2.734 63 G HA2 0.323 4.483 3.960 0.141 0.000 0.293 63 G HA3 0.323 4.301 3.960 0.030 0.000 0.293 63 G C -2.705 172.127 174.900 -0.113 0.000 1.422 63 G CA 0.396 45.493 45.100 -0.005 0.000 1.177 63 G HN 0.633 8.627 8.290 -0.493 0.000 0.565 64 E N 4.174 124.354 120.200 -0.032 0.000 2.280 64 E HA 0.676 5.176 4.350 -0.060 -0.186 0.264 64 E C 0.231 176.814 176.600 -0.028 0.000 1.064 64 E CA -1.734 54.646 56.400 -0.033 0.000 0.900 64 E CB 2.250 31.952 29.700 0.002 0.000 1.123 64 E HN -0.059 8.317 8.360 0.027 0.000 0.418 65 R N -1.379 119.105 120.500 -0.026 0.000 2.577 65 R HA 0.032 4.355 4.340 -0.028 0.000 0.269 65 R C 0.480 176.770 176.300 -0.017 0.000 1.084 65 R CA -0.430 55.656 56.100 -0.023 0.000 1.163 65 R CB 0.650 30.937 30.300 -0.021 0.000 1.100 65 R HN -0.073 8.182 8.270 -0.024 0.000 0.547 66 Q N 1.412 121.202 119.800 -0.015 0.000 3.159 66 Q HA -0.096 4.236 4.340 -0.013 0.000 0.280 66 Q C -1.098 174.897 176.000 -0.009 0.000 1.403 66 Q CA 0.084 55.880 55.803 -0.012 0.000 0.957 66 Q CB -1.788 26.944 28.738 -0.010 0.000 1.729 66 Q HN -0.047 8.213 8.270 -0.017 0.000 0.551 67 K N 3.725 124.120 120.400 -0.008 0.000 3.564 67 K HA 0.066 4.383 4.320 -0.004 0.000 0.157 67 K C -1.477 175.121 176.600 -0.003 0.000 1.017 67 K CA 0.233 56.517 56.287 -0.005 0.000 0.802 67 K CB 0.299 32.797 32.500 -0.003 0.000 0.764 67 K HN 0.229 8.419 8.250 -0.010 0.054 0.460 68 D N -2.486 117.911 120.400 -0.005 0.000 6.122 68 D HA -0.290 4.346 4.640 -0.007 0.000 0.318 68 D C -0.738 175.564 176.300 0.003 0.000 2.527 68 D CA 1.394 55.392 54.000 -0.002 0.000 1.441 68 D CB 0.691 41.492 40.800 0.002 0.000 1.140 68 D HN -0.254 8.111 8.370 -0.008 0.000 1.272 69 K N 0.034 120.442 120.400 0.013 0.000 2.165 69 K HA -0.065 4.276 4.320 0.034 0.000 0.270 69 K C -1.024 175.597 176.600 0.034 0.000 1.091 69 K CA 0.428 56.735 56.287 0.033 0.000 1.019 69 K CB -1.062 31.467 32.500 0.048 0.000 1.101 69 K HN 0.078 8.334 8.250 0.011 0.000 0.397 70 L N 5.249 126.487 121.223 0.024 0.000 2.457 70 L HA 0.294 4.651 4.340 0.028 0.000 0.266 70 L C -1.742 175.128 176.870 -0.001 0.000 0.979 70 L CA -0.766 54.084 54.840 0.016 0.000 0.857 70 L CB 3.366 45.428 42.059 0.005 0.000 1.213 70 L HN -0.125 8.114 8.230 0.015 0.000 0.418 71 V N 7.259 127.177 119.914 0.008 0.000 2.420 71 V HA -0.184 3.976 4.120 -0.142 -0.125 0.274 71 V C 0.321 176.370 176.094 -0.074 0.000 1.003 71 V CA 1.777 64.039 62.300 -0.063 0.000 1.092 71 V CB -0.515 31.311 31.823 0.004 0.000 1.002 71 V HN 0.392 8.607 8.190 0.042 0.000 0.473 72 V N 3.439 123.293 119.914 -0.100 0.000 3.643 72 V HA 0.330 4.407 4.120 -0.071 0.000 0.280 72 V C -1.063 174.962 176.094 -0.115 0.000 1.351 72 V CA -0.373 61.875 62.300 -0.087 0.000 1.073 72 V CB 1.294 33.075 31.823 -0.070 0.000 0.863 72 V HN 0.458 8.576 8.190 -0.120 0.000 0.436 73 L N 0.689 121.832 121.223 -0.133 0.000 2.470 73 L HA 0.346 4.601 4.340 -0.140 0.000 0.268 73 L C -2.586 174.235 176.870 -0.082 0.000 0.964 73 L CA 0.008 54.787 54.840 -0.101 0.000 0.839 73 L CB 3.056 45.103 42.059 -0.020 0.000 1.276 73 L HN -0.532 7.591 8.230 -0.178 0.000 0.403 74 E N 6.680 126.885 120.200 0.009 0.000 2.294 74 E HA 0.320 4.951 4.350 0.236 -0.139 0.272 74 E C -1.805 174.933 176.600 0.230 0.000 0.896 74 E CA -0.787 55.715 56.400 0.169 0.000 0.802 74 E CB 2.017 31.843 29.700 0.211 0.000 1.267 74 E HN 0.216 8.543 8.360 -0.056 0.000 0.406 75 C N 6.597 126.077 119.300 0.299 0.000 2.978 75 C HA 0.307 4.997 4.460 0.384 0.000 0.274 75 C C -1.383 173.768 174.990 0.269 0.000 1.087 75 C CA -1.675 57.551 59.018 0.347 0.000 1.453 75 C CB 0.300 28.323 27.740 0.472 0.000 1.838 75 C HN 1.023 9.321 8.230 0.285 0.103 0.470 76 Y N 6.893 127.298 120.300 0.174 0.000 2.359 76 Y HA -0.043 4.571 4.550 0.107 0.000 0.330 76 Y C -1.317 174.646 175.900 0.106 0.000 1.143 76 Y CA 0.651 58.826 58.100 0.126 0.000 1.318 76 Y CB 1.165 39.699 38.460 0.124 0.000 1.234 76 Y HN 0.277 9.061 8.280 0.418 -0.253 0.522 77 V N 0.481 120.035 119.914 -0.599 0.000 2.876 77 V HA 0.563 4.514 4.120 -0.283 0.000 0.312 77 V C -1.437 174.263 176.094 -0.656 0.000 1.085 77 V CA -2.460 59.575 62.300 -0.442 0.000 0.945 77 V CB 3.573 35.295 31.823 -0.168 0.000 1.017 77 V HN 0.467 8.243 8.190 -0.689 0.000 0.428 78 R N 1.628 121.916 120.500 -0.353 0.000 2.191 78 R HA 0.159 4.300 4.340 -0.332 0.000 0.196 78 R C 0.254 176.487 176.300 -0.112 0.000 0.991 78 R CA 0.757 56.715 56.100 -0.236 0.000 1.075 78 R CB 1.290 31.543 30.300 -0.080 0.000 1.040 78 R HN 0.135 8.496 8.270 -0.208 -0.215 0.526 79 K N -0.805 119.555 120.400 -0.066 0.000 2.769 79 K HA 0.036 4.360 4.320 0.006 0.000 0.155 79 K C -2.396 174.198 176.600 -0.010 0.000 1.162 79 K CA 0.352 56.626 56.287 -0.021 0.000 1.149 79 K CB 0.606 33.088 32.500 -0.031 0.000 0.871 79 K HN -0.385 7.820 8.250 -0.075 0.000 0.440 80 D N -2.531 117.857 120.400 -0.021 0.000 2.970 80 D HA 0.076 4.710 4.640 -0.009 0.000 0.230 80 D C -2.086 174.190 176.300 -0.040 0.000 1.276 80 D CA -0.312 53.676 54.000 -0.020 0.000 0.910 80 D CB 0.962 41.753 40.800 -0.015 0.000 1.590 80 D HN -0.391 7.956 8.370 -0.037 0.000 0.551 81 L N 0.686 121.886 121.223 -0.038 0.000 2.676 81 L HA 0.234 4.486 4.340 -0.146 0.000 0.262 81 L C -1.445 175.399 176.870 -0.042 0.000 0.932 81 L CA 0.154 54.936 54.840 -0.097 0.000 0.932 81 L CB 2.345 44.349 42.059 -0.092 0.000 1.355 81 L HN 0.160 8.381 8.230 -0.015 0.000 0.421 82 V N 5.539 125.407 119.914 -0.077 0.000 2.305 82 V HA 0.271 4.446 4.120 0.092 0.000 0.275 82 V C -1.507 174.621 176.094 0.057 0.000 1.020 82 V CA -0.582 61.738 62.300 0.033 0.000 0.811 82 V CB 0.703 32.555 31.823 0.048 0.000 1.031 82 V HN 0.447 8.560 8.190 -0.129 0.000 0.439 83 Y N 6.386 126.778 120.300 0.153 0.000 2.374 83 Y HA 0.340 5.238 4.550 0.395 -0.111 0.322 83 Y C 0.617 176.590 175.900 0.123 0.000 1.275 83 Y CA -0.830 57.434 58.100 0.273 0.000 1.307 83 Y CB 1.967 40.670 38.460 0.405 0.000 1.282 83 Y HN 0.260 8.793 8.280 0.422 0.000 0.509 84 T N 1.977 116.610 114.554 0.130 0.000 3.483 84 T HA 0.119 4.409 4.350 -0.100 0.000 0.329 84 T C -2.132 172.244 174.700 -0.540 0.000 1.014 84 T CA -0.437 61.526 62.100 -0.228 0.000 1.056 84 T CB 1.561 70.293 68.868 -0.227 0.000 1.090 84 T HN 0.951 9.355 8.240 0.274 0.000 0.460 85 K N 7.601 127.710 120.400 -0.484 0.000 2.273 85 K HA 0.080 4.282 4.320 -0.348 -0.091 0.287 85 K C -0.471 176.080 176.600 -0.081 0.000 1.089 85 K CA -0.417 55.636 56.287 -0.390 0.000 0.909 85 K CB 0.330 32.567 32.500 -0.437 0.000 1.123 85 K HN 0.381 8.406 8.250 -0.374 0.000 0.473 86 A N 8.750 131.617 122.820 0.079 0.000 1.897 86 A HA -0.039 4.359 4.320 0.131 0.000 0.215 86 A C -0.059 177.571 177.584 0.077 0.000 1.181 86 A CA 1.740 53.858 52.037 0.134 0.000 0.620 86 A CB 0.528 19.635 19.000 0.179 0.000 0.821 86 A HN 0.570 8.821 8.150 0.169 0.000 0.443 87 N N -4.248 114.515 118.700 0.105 0.000 2.284 87 N HA 0.423 5.208 4.740 0.076 0.000 0.289 87 N C -2.261 173.347 175.510 0.164 0.000 1.179 87 N CA -2.298 50.815 53.050 0.106 0.000 0.774 87 N CB 0.471 39.010 38.487 0.086 0.000 1.548 87 N HN -0.605 7.870 8.380 0.158 0.000 0.473 88 P HA -0.081 4.432 4.420 0.154 0.000 0.220 88 P C -0.033 177.449 177.300 0.303 0.000 1.144 88 P CA 2.363 65.564 63.100 0.168 0.000 0.800 88 P CB 0.349 32.108 31.700 0.098 0.000 0.772 89 T N -5.825 108.913 114.554 0.306 0.000 3.092 89 T HA 0.067 4.778 4.350 0.601 0.000 0.258 89 T C -2.023 172.824 174.700 0.245 0.000 1.031 89 T CA -0.550 61.784 62.100 0.388 0.000 0.925 89 T CB 0.241 69.237 68.868 0.215 0.000 1.036 89 T HN -0.347 7.972 8.240 0.223 0.055 0.544 90 F N 2.466 122.420 119.950 0.008 0.000 2.730 90 F HA 0.572 4.971 4.527 -0.537 -0.195 0.335 90 F C -2.839 172.863 175.800 -0.164 0.000 1.212 90 F CA -0.947 56.885 58.000 -0.280 0.000 1.016 90 F CB 2.627 41.452 39.000 -0.291 0.000 1.290 90 F HN 0.210 8.518 8.300 0.332 0.191 0.495 91 H N 9.603 128.447 119.070 -0.376 0.000 2.466 91 H HA 0.356 5.027 4.556 0.192 0.000 0.338 91 H C -2.354 173.007 175.328 0.056 0.000 1.091 91 H CA -2.094 53.986 56.048 0.053 0.000 1.207 91 H CB 3.554 33.530 29.762 0.357 0.000 1.466 91 H HN 0.084 7.812 8.280 -0.921 0.000 0.493 92 H N 2.774 122.144 119.070 0.500 0.000 2.907 92 H HA 0.333 4.843 4.556 -0.146 -0.042 0.361 92 H C -2.755 172.894 175.328 0.536 0.000 1.194 92 H CA -1.242 54.943 56.048 0.228 0.000 1.152 92 H CB 3.069 32.849 29.762 0.031 0.000 1.867 92 H HN 0.451 8.845 8.280 0.190 0.000 0.561 93 W N -5.337 116.196 121.300 0.388 0.000 3.256 93 W HA 0.689 5.520 4.660 0.093 -0.115 0.324 93 W C -2.898 173.660 176.519 0.066 0.000 1.196 93 W CA -1.692 55.715 57.345 0.104 0.000 1.206 93 W CB 2.944 32.233 29.460 -0.284 0.000 1.385 93 W HN 0.957 8.858 8.180 -0.276 0.114 0.522 94 K N 2.478 122.969 120.400 0.151 0.000 2.307 94 K HA 0.345 4.654 4.320 -0.213 -0.117 0.263 94 K C -0.541 176.032 176.600 -0.045 0.000 0.973 94 K CA -1.210 55.056 56.287 -0.034 0.000 0.846 94 K CB 2.656 35.169 32.500 0.022 0.000 1.100 94 K HN -0.222 8.144 8.250 0.193 0.000 0.438 95 V N 2.149 121.965 119.914 -0.163 0.000 2.982 95 V HA 0.309 4.421 4.120 -0.013 0.000 0.368 95 V C -0.026 176.032 176.094 -0.060 0.000 1.350 95 V CA -1.916 60.343 62.300 -0.067 0.000 1.251 95 V CB -0.118 31.703 31.823 -0.002 0.000 1.284 95 V HN -0.194 7.766 8.190 -0.383 0.000 0.533 96 D N 0.218 120.577 120.400 -0.069 0.000 3.821 96 D HA -0.483 4.135 4.640 -0.038 0.000 0.204 96 D C -0.298 175.969 176.300 -0.056 0.000 1.303 96 D CA 2.838 56.813 54.000 -0.042 0.000 2.340 96 D CB -1.016 39.780 40.800 -0.007 0.000 1.233 96 D HN 0.476 8.713 8.370 -0.073 0.089 0.420 97 N N 3.465 122.140 118.700 -0.042 0.000 2.406 97 N HA -0.192 4.554 4.740 0.011 0.000 0.269 97 N C -0.283 175.160 175.510 -0.112 0.000 1.210 97 N CA 0.361 53.407 53.050 -0.006 0.000 0.966 97 N CB -0.438 38.108 38.487 0.098 0.000 1.293 97 N HN -0.107 8.191 8.380 -0.021 0.069 0.491 98 R N 0.616 121.059 120.500 -0.095 0.000 3.777 98 R HA -0.492 3.794 4.340 -0.089 0.000 0.525 98 R C -2.011 174.052 176.300 -0.395 0.000 0.241 98 R CA 1.545 57.560 56.100 -0.142 0.000 1.635 98 R CB -0.642 29.730 30.300 0.120 0.000 1.033 98 R HN -0.082 8.159 8.270 -0.048 0.000 0.552 99 K N 0.396 120.609 120.400 -0.312 0.000 2.559 99 K HA 0.474 4.663 4.320 -0.411 -0.116 0.249 99 K C -1.484 175.069 176.600 -0.078 0.000 0.958 99 K CA -0.670 55.449 56.287 -0.280 0.000 0.901 99 K CB 1.451 33.874 32.500 -0.129 0.000 1.124 99 K HN -0.351 7.790 8.250 -0.181 0.000 0.437 100 F N 3.735 123.559 119.950 -0.211 0.000 2.362 100 F HA 0.209 4.675 4.527 -0.102 0.000 0.311 100 F C -0.056 175.317 175.800 -0.711 0.000 1.161 100 F CA -2.668 55.081 58.000 -0.418 0.000 1.085 100 F CB 1.695 40.337 39.000 -0.597 0.000 1.311 100 F HN 0.404 8.193 8.300 -0.850 0.000 0.524 101 G N -3.429 105.000 108.800 -0.618 0.000 2.430 101 G HA2 0.604 3.845 3.960 -1.299 0.000 0.300 101 G HA3 0.604 4.200 3.960 -0.607 0.000 0.300 101 G C -3.024 171.408 174.900 -0.780 0.000 1.330 101 G CA 0.635 45.220 45.100 -0.858 0.000 0.813 101 G HN -0.073 8.003 8.290 -0.357 0.000 0.487 102 L N -5.904 114.662 121.223 -1.095 0.000 2.518 102 L HA 0.908 5.028 4.340 -0.770 -0.242 0.257 102 L C -1.688 174.289 176.870 -1.488 0.000 0.980 102 L CA -0.796 53.441 54.840 -1.006 0.000 0.837 102 L CB 3.217 44.895 42.059 -0.634 0.000 1.410 102 L HN 0.499 7.969 8.230 -1.268 0.000 0.410 103 T N 3.166 117.143 114.554 -0.963 0.000 2.743 103 T HA 0.444 4.439 4.350 -0.840 -0.148 0.292 103 T C -0.167 174.279 174.700 -0.422 0.000 0.972 103 T CA 0.028 61.728 62.100 -0.667 0.000 0.967 103 T CB 0.699 69.425 68.868 -0.237 0.000 0.926 103 T HN 0.153 8.001 8.240 -0.653 0.000 0.459 104 F N 7.029 126.864 119.950 -0.191 0.000 2.553 104 F HA -0.110 4.386 4.527 -0.151 -0.059 0.356 104 F C 0.810 176.572 175.800 -0.065 0.000 1.142 104 F CA 1.023 58.952 58.000 -0.118 0.000 1.322 104 F CB -0.107 38.856 39.000 -0.062 0.000 1.126 104 F HN 0.529 8.370 8.300 -0.594 0.103 0.599 105 Q N 0.030 119.924 119.800 0.157 0.000 2.280 105 Q HA 0.146 4.527 4.340 0.069 0.000 0.228 105 Q C -0.501 175.539 176.000 0.066 0.000 0.857 105 Q CA -0.341 55.509 55.803 0.078 0.000 0.939 105 Q CB 2.175 30.938 28.738 0.041 0.000 1.114 105 Q HN 0.209 8.862 8.270 0.188 -0.270 0.514 106 S N 0.183 115.924 115.700 0.068 0.000 2.547 106 S HA 0.432 4.918 4.470 0.027 0.000 0.270 106 S C -2.350 172.238 174.600 -0.021 0.000 1.150 106 S CA -2.025 56.190 58.200 0.024 0.000 0.850 106 S CB 2.031 65.238 63.200 0.012 0.000 1.118 106 S HN -0.626 8.067 8.310 0.102 -0.322 0.461 107 P HA -0.156 4.192 4.420 -0.120 0.000 0.225 107 P C 0.559 177.796 177.300 -0.105 0.000 1.148 107 P CA 2.162 65.213 63.100 -0.081 0.000 0.779 107 P CB 0.086 31.759 31.700 -0.045 0.000 0.780 108 A N 0.260 123.040 122.820 -0.067 0.000 1.832 108 A HA -0.212 4.074 4.320 -0.056 0.000 0.214 108 A C 1.739 179.278 177.584 -0.074 0.000 1.200 108 A CA 3.268 55.272 52.037 -0.056 0.000 0.610 108 A CB -1.184 17.801 19.000 -0.025 0.000 0.842 108 A HN 0.230 8.304 8.150 -0.043 0.050 0.444 109 D N -2.565 117.800 120.400 -0.058 0.000 2.178 109 D HA -0.307 4.339 4.640 0.010 0.000 0.202 109 D C 2.086 178.262 176.300 -0.206 0.000 0.974 109 D CA 2.782 56.764 54.000 -0.030 0.000 0.841 109 D CB -0.736 40.101 40.800 0.062 0.000 0.953 109 D HN 0.115 8.464 8.370 -0.035 0.000 0.478 110 A N 1.680 124.189 122.820 -0.518 0.000 1.841 110 A HA -0.477 2.030 4.320 -3.023 0.000 0.216 110 A C 1.575 178.795 177.584 -0.607 0.000 1.199 110 A CA 3.410 54.687 52.037 -1.266 0.000 0.621 110 A CB -0.626 17.840 19.000 -0.891 0.000 0.835 110 A HN 0.205 8.150 8.150 -0.320 0.013 0.445 111 R N -0.548 119.768 120.500 -0.307 0.000 2.096 111 R HA -0.260 3.987 4.340 -0.154 0.000 0.235 111 R C 2.227 178.461 176.300 -0.111 0.000 1.127 111 R CA 2.426 58.427 56.100 -0.164 0.000 0.968 111 R CB -0.328 29.905 30.300 -0.111 0.000 0.861 111 R HN -0.163 7.835 8.270 -0.274 0.107 0.440 112 A N -0.853 121.916 122.820 -0.085 0.000 1.902 112 A HA -0.235 4.058 4.320 -0.045 0.000 0.217 112 A C 2.057 179.640 177.584 -0.003 0.000 1.181 112 A CA 3.002 55.020 52.037 -0.032 0.000 0.623 112 A CB -0.974 18.027 19.000 0.003 0.000 0.818 112 A HN 0.061 8.135 8.150 -0.107 0.012 0.443 113 F N -0.715 119.164 119.950 -0.118 0.000 2.113 113 F HA -0.376 4.112 4.527 -0.066 0.000 0.297 113 F C 1.306 177.028 175.800 -0.129 0.000 1.103 113 F CA 3.335 61.295 58.000 -0.067 0.000 1.248 113 F CB 0.392 39.478 39.000 0.145 0.000 0.999 113 F HN 0.187 8.436 8.300 0.090 0.106 0.475 114 D N -0.653 119.726 120.400 -0.036 0.000 2.149 114 D HA -0.390 4.189 4.640 -0.102 0.000 0.198 114 D C 2.565 178.742 176.300 -0.206 0.000 0.990 114 D CA 4.083 58.030 54.000 -0.087 0.000 0.839 114 D CB -0.544 40.269 40.800 0.022 0.000 0.948 114 D HN 0.039 8.434 8.370 0.042 0.000 0.460 115 R N 0.086 120.486 120.500 -0.167 0.000 2.073 115 R HA -0.255 4.002 4.340 -0.139 0.000 0.234 115 R C 2.175 178.339 176.300 -0.227 0.000 1.134 115 R CA 2.660 58.665 56.100 -0.159 0.000 0.952 115 R CB -0.448 29.788 30.300 -0.107 0.000 0.850 115 R HN 0.003 8.188 8.270 -0.127 0.008 0.433 116 G N -1.472 107.162 108.800 -0.277 0.000 2.418 116 G HA2 -0.260 3.561 3.960 -0.233 0.000 0.217 116 G HA3 -0.260 3.503 3.960 -0.328 0.000 0.217 116 G C 1.646 176.242 174.900 -0.507 0.000 1.158 116 G CA 2.045 46.946 45.100 -0.331 0.000 0.771 116 G HN -0.052 8.092 8.290 -0.245 0.000 0.545 117 V N 3.037 122.508 119.914 -0.738 0.000 2.295 117 V HA -0.419 3.059 4.120 -1.069 0.000 0.246 117 V C 1.732 177.468 176.094 -0.598 0.000 1.049 117 V CA 3.826 65.558 62.300 -0.948 0.000 1.024 117 V CB -0.857 30.187 31.823 -1.298 0.000 0.648 117 V HN 0.391 8.118 8.190 -0.773 0.000 0.447 118 R N -0.292 119.969 120.500 -0.398 0.000 2.083 118 R HA -0.341 3.864 4.340 -0.224 0.000 0.237 118 R C 2.425 178.590 176.300 -0.226 0.000 1.137 118 R CA 2.986 58.937 56.100 -0.248 0.000 0.951 118 R CB -0.528 29.672 30.300 -0.167 0.000 0.851 118 R HN 0.157 8.196 8.270 -0.384 0.000 0.434 119 K N -1.610 118.654 120.400 -0.227 0.000 2.057 119 K HA -0.225 4.019 4.320 -0.126 0.000 0.207 119 K C 2.274 178.733 176.600 -0.236 0.000 1.049 119 K CA 2.394 58.576 56.287 -0.176 0.000 0.931 119 K CB -0.554 31.866 32.500 -0.133 0.000 0.714 119 K HN -0.191 7.915 8.250 -0.241 0.000 0.440 120 A N 0.508 123.077 122.820 -0.418 0.000 1.851 120 A HA -0.311 3.467 4.320 -0.903 0.000 0.216 120 A C 2.112 179.334 177.584 -0.603 0.000 1.195 120 A CA 3.224 54.782 52.037 -0.799 0.000 0.622 120 A CB -0.676 17.708 19.000 -1.026 0.000 0.831 120 A HN 0.202 7.922 8.150 -0.427 0.174 0.444 121 I N -2.035 118.298 120.570 -0.395 0.000 2.208 121 I HA -0.524 3.539 4.170 -0.178 0.000 0.245 121 I C 1.887 177.930 176.117 -0.123 0.000 1.097 121 I CA 2.795 63.974 61.300 -0.202 0.000 1.363 121 I CB -1.716 36.209 38.000 -0.125 0.000 1.051 121 I HN 0.196 8.152 8.210 -0.424 0.000 0.413 122 E N 0.891 121.016 120.200 -0.124 0.000 2.033 122 E HA -0.482 3.837 4.350 -0.051 0.000 0.199 122 E C 2.301 178.885 176.600 -0.026 0.000 1.011 122 E CA 3.813 60.173 56.400 -0.066 0.000 0.815 122 E CB -0.185 29.473 29.700 -0.069 0.000 0.755 122 E HN -0.068 8.183 8.360 -0.169 0.008 0.451 123 D N -2.083 118.314 120.400 -0.005 0.000 2.269 123 D HA -0.193 4.473 4.640 0.044 0.000 0.208 123 D C 1.861 178.233 176.300 0.120 0.000 0.963 123 D CA 2.699 56.741 54.000 0.070 0.000 0.864 123 D CB 0.104 40.984 40.800 0.134 0.000 0.936 123 D HN -0.219 8.125 8.370 -0.043 0.000 0.505 124 L N -1.089 120.206 121.223 0.120 0.000 2.093 124 L HA -0.265 4.238 4.340 0.271 0.000 0.208 124 L C 0.704 177.613 176.870 0.065 0.000 1.085 124 L CA 2.469 57.405 54.840 0.161 0.000 0.755 124 L CB 0.364 42.476 42.059 0.087 0.000 0.904 124 L HN -0.301 7.826 8.230 0.016 0.112 0.435 125 I N -6.112 114.473 120.570 0.025 0.000 2.731 125 I HA -0.144 4.035 4.170 0.015 0.000 0.260 125 I C -0.658 175.467 176.117 0.012 0.000 1.138 125 I CA 1.009 62.316 61.300 0.013 0.000 1.461 125 I CB 1.420 39.420 38.000 0.001 0.000 1.128 125 I HN -0.297 7.918 8.210 0.008 0.000 0.438 126 E N 0.000 120.208 120.200 0.013 0.000 2.725 126 E HA 0.000 4.357 4.350 0.012 0.000 0.291 126 E CA 0.000 56.406 56.400 0.010 0.000 0.976 126 E CB 0.000 29.702 29.700 0.003 0.000 0.812 126 E HN 0.000 8.368 8.360 0.013 0.000 0.440